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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:40:32 UTC

Update Date

2021-09-26 23:18:05 UTC

HMDB ID

HMDB0260138

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid

Description

3-{[hydroxy({4-oxo-5-[2-(piperidin-4-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl})methylidene]amino}-2-(4-methylbenzenesulfonamido)propanoic acid belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 3-{[hydroxy({4-oxo-5-[2-(piperidin-4-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl})methylidene]amino}-2-(4-methylbenzenesulfonamido)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6h-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309122101402D          

 38 41  0  0  0  0            999 V2000
   -4.8908    4.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    3.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    3.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    2.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    2.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    1.1673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553    0.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0033    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END

HMDB0260138
     RDKit          3D
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,...
 72 75  0  0  0  0  0  0  0  0999 V2000
   10.6231   -0.0498   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2141    0.3949   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9792    1.8551   -1.2653 S   0  0  0  0  0  6  0  0  0  0  0  0
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    1.3957    1.2534   -0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    0.0044    0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4016   -1.6162   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1718   -1.5419   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8088    1.4186   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2544    0.3594    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    0.9412   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9677    2.0216    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9756    3.2343   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0348   -0.3868   -2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5219    1.8856    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
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  6  8  2  0
  6  9  1  0
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  5 37  1  0
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 19 15  2  0
 31 26  1  0
 32 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  9 44  1  0
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 11 47  1  0
 12 48  1  0
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 22 54  1  0
 22 55  1  0
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 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
M  END


  Mrv1652309122101402D          

 38 41  0  0  0  0            999 V2000
   -4.8908    4.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    3.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4783    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    2.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    1.1673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8283    0.4528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7658   -0.2616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8509   -2.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3653   -3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639   -4.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -4.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -3.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    1.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    1.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
 17 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260138

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(CNC(=O)C1=NN2CCCN(CCC3CCNCC3)C(=O)C2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N6O6S/c1-17-3-5-19(6-4-17)38(36,37)29-21(25(34)35)16-27-23(32)20-15-22-24(33)30(12-2-13-31(22)28-20)14-9-18-7-10-26-11-8-18/h3-6,15,18,21,26,29H,2,7-14,16H2,1H3,(H,27,32)(H,34,35)

> <INCHI_KEY>
YLFFZEQHDMFOEC-UHFFFAOYSA-N

> <FORMULA>
C25H34N6O6S

> <MOLECULAR_WEIGHT>
546.64

> <EXACT_MASS>
546.226054013

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.70083722115633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-methylbenzenesulfonamido)-3-({4-oxo-5-[2-(piperidin-4-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)propanoic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-2.198177248771058

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.675432642124948

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5242633189354877

> <JCHEM_PKA_STRONGEST_BASIC>
10.072796590344085

> <JCHEM_POLAR_SURFACE_AREA>
162.73

> <JCHEM_REFRACTIVITY>
151.87730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methylbenzenesulfonamido)-3-({4-oxo-5-[2-(piperidin-4-yl)ethyl]-6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260138
     RDKit          3D
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,...
 72 75  0  0  0  0  0  0  0  0999 V2000
   10.6231   -0.0498   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2141    0.3949   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929   -0.1823   -2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9905    0.2501   -2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    1.2790   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792    1.8551   -1.2653 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4803    1.7062   -2.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967    3.3187   -0.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    0.9814   -0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827    1.0472    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055    1.6645    1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    0.9587    1.9352 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    0.7908    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    1.2534   -0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    0.0044    0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -0.2458   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839   -1.0112    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -1.2112    1.8384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -0.5940    2.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -1.9220    2.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -2.9635    2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838   -2.3759    1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573   -2.1507    0.3425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3095   -2.5176   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4016   -1.6162   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1354   -0.2691   -1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4080    0.6970   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182    2.0545   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5872    2.5501   -1.8108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2223    1.5982   -2.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5027    0.3531   -1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718   -1.5419   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -1.4332   -1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393   -0.3029    1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -1.2992    0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034   -0.3898    3.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5081    1.8796   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8088    1.4186   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8171   -0.5924   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2572    0.8734   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8167   -0.6765   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6255   -0.9996   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627   -0.2042   -2.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886   -0.0148   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    1.6712    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    2.7245    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    1.7831    3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    0.5204    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411    0.0756   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -1.2621    3.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -2.4815    3.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -3.5883    3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110   -3.6643    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089   -2.9228    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012   -1.3474    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7569   -2.8854   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027   -3.4690   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903   -2.1611   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1720   -1.6133   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255   -0.2992   -2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544    0.3594    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    0.9412   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532    2.7708   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9677    2.0216    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9756    3.2343   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2140    1.9848   -2.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5809    1.3056   -3.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0348   -0.3868   -2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0025    0.5977   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -0.8596    3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1985    2.6999    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5219    1.8856    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 23 32  1  0
 32 33  2  0
 10 34  1  0
 34 35  2  0
 34 36  1  0
  5 37  1  0
 37 38  2  0
 38  2  1  0
 19 15  2  0
 31 26  1  0
 32 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 16 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -9.129   7.514   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.359   6.180   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.819   6.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.049   4.846   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.819   3.513   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.359   3.513   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.129   4.846   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -6.049   2.179   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      -7.383   1.409   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.716   2.949   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -5.279   0.845   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -3.739   0.845   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.969  -0.488   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.429  -0.488   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.659  -1.822   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.429  -3.156   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.881  -1.822   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.786  -0.576   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       3.250  -1.052   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.454  -0.092   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.956  -0.435   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.624  -1.822   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.956  -3.210   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.454  -3.552   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.112  -5.054   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.250  -2.592   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.786  -3.068   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.916  -4.414   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.439  -4.184   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.399  -5.388   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.922  -5.159   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.882  -6.363   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      11.319  -7.796   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       9.796  -8.026   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.836  -6.822   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.969   2.179   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.429   2.179   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.739   3.513   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26   17                                                       
CONECT   28   23   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   12   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0260138
HETATM    1  C1  UNL     1      10.623  -0.050  -1.113  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.214   0.395  -1.175  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.293  -0.182  -2.035  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.990   0.250  -2.074  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.623   1.279  -1.231  1.00  0.00           C  
HETATM    6  S1  UNL     1       4.979   1.855  -1.265  1.00  0.00           S  
HETATM    7  O1  UNL     1       4.480   1.706  -2.696  1.00  0.00           O  
HETATM    8  O2  UNL     1       4.897   3.319  -0.912  1.00  0.00           O  
HETATM    9  N1  UNL     1       3.918   0.981  -0.256  1.00  0.00           N  
HETATM   10  C6  UNL     1       4.283   1.047   1.115  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.205   1.665   1.973  1.00  0.00           C  
HETATM   12  N2  UNL     1       1.977   0.959   1.935  1.00  0.00           N  
HETATM   13  C8  UNL     1       1.159   0.791   0.820  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.396   1.253  -0.304  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.095   0.004   0.954  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.990  -0.246  -0.061  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.984  -1.011   0.531  1.00  0.00           C  
HETATM   18  N3  UNL     1      -1.702  -1.211   1.838  1.00  0.00           N  
HETATM   19  N4  UNL     1      -0.571  -0.594   2.060  1.00  0.00           N  
HETATM   20  C12 UNL     1      -2.393  -1.922   2.883  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.349  -2.964   2.343  1.00  0.00           C  
HETATM   22  C14 UNL     1      -4.584  -2.376   1.750  1.00  0.00           C  
HETATM   23  N5  UNL     1      -4.357  -2.151   0.343  1.00  0.00           N  
HETATM   24  C15 UNL     1      -5.310  -2.518  -0.632  1.00  0.00           C  
HETATM   25  C16 UNL     1      -6.402  -1.616  -0.998  1.00  0.00           C  
HETATM   26  C17 UNL     1      -6.135  -0.269  -1.518  1.00  0.00           C  
HETATM   27  C18 UNL     1      -5.408   0.697  -0.664  1.00  0.00           C  
HETATM   28  C19 UNL     1      -6.118   2.055  -0.562  1.00  0.00           C  
HETATM   29  N6  UNL     1      -6.587   2.550  -1.811  1.00  0.00           N  
HETATM   30  C20 UNL     1      -7.222   1.598  -2.669  1.00  0.00           C  
HETATM   31  C21 UNL     1      -7.503   0.353  -1.849  1.00  0.00           C  
HETATM   32  C22 UNL     1      -3.172  -1.542  -0.171  1.00  0.00           C  
HETATM   33  O4  UNL     1      -3.113  -1.433  -1.429  1.00  0.00           O  
HETATM   34  C23 UNL     1       4.539  -0.303   1.700  1.00  0.00           C  
HETATM   35  O5  UNL     1       4.413  -1.299   0.967  1.00  0.00           O  
HETATM   36  O6  UNL     1       4.903  -0.390   3.019  1.00  0.00           O  
HETATM   37  C24 UNL     1       7.508   1.880  -0.361  1.00  0.00           C  
HETATM   38  C25 UNL     1       8.809   1.419  -0.348  1.00  0.00           C  
HETATM   39  H1  UNL     1      10.817  -0.592  -0.146  1.00  0.00           H  
HETATM   40  H2  UNL     1      11.257   0.873  -1.076  1.00  0.00           H  
HETATM   41  H3  UNL     1      10.817  -0.677  -1.987  1.00  0.00           H  
HETATM   42  H4  UNL     1       8.625  -1.000  -2.688  1.00  0.00           H  
HETATM   43  H5  UNL     1       6.263  -0.204  -2.750  1.00  0.00           H  
HETATM   44  H6  UNL     1       3.789  -0.015  -0.569  1.00  0.00           H  
HETATM   45  H7  UNL     1       5.213   1.671   1.170  1.00  0.00           H  
HETATM   46  H8  UNL     1       3.113   2.724   1.611  1.00  0.00           H  
HETATM   47  H9  UNL     1       3.593   1.783   3.034  1.00  0.00           H  
HETATM   48  H10 UNL     1       1.657   0.520   2.855  1.00  0.00           H  
HETATM   49  H11 UNL     1      -0.941   0.076  -1.099  1.00  0.00           H  
HETATM   50  H12 UNL     1      -2.931  -1.262   3.591  1.00  0.00           H  
HETATM   51  H13 UNL     1      -1.636  -2.482   3.472  1.00  0.00           H  
HETATM   52  H14 UNL     1      -3.666  -3.588   3.221  1.00  0.00           H  
HETATM   53  H15 UNL     1      -2.811  -3.664   1.670  1.00  0.00           H  
HETATM   54  H16 UNL     1      -5.509  -2.923   1.976  1.00  0.00           H  
HETATM   55  H17 UNL     1      -4.701  -1.347   2.204  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.757  -2.885  -1.531  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.803  -3.469  -0.244  1.00  0.00           H  
HETATM   58  H20 UNL     1      -6.990  -2.161  -1.808  1.00  0.00           H  
HETATM   59  H21 UNL     1      -7.172  -1.613  -0.158  1.00  0.00           H  
HETATM   60  H22 UNL     1      -5.625  -0.299  -2.529  1.00  0.00           H  
HETATM   61  H23 UNL     1      -5.254   0.359   0.383  1.00  0.00           H  
HETATM   62  H24 UNL     1      -4.406   0.941  -1.067  1.00  0.00           H  
HETATM   63  H25 UNL     1      -5.353   2.771  -0.162  1.00  0.00           H  
HETATM   64  H26 UNL     1      -6.968   2.022   0.147  1.00  0.00           H  
HETATM   65  H27 UNL     1      -5.976   3.234  -2.263  1.00  0.00           H  
HETATM   66  H28 UNL     1      -8.214   1.985  -2.995  1.00  0.00           H  
HETATM   67  H29 UNL     1      -6.581   1.306  -3.524  1.00  0.00           H  
HETATM   68  H30 UNL     1      -8.035  -0.387  -2.458  1.00  0.00           H  
HETATM   69  H31 UNL     1      -8.002   0.598  -0.890  1.00  0.00           H  
HETATM   70  H32 UNL     1       4.251  -0.860   3.655  1.00  0.00           H  
HETATM   71  H33 UNL     1       7.198   2.700   0.301  1.00  0.00           H  
HETATM   72  H34 UNL     1       9.522   1.886   0.336  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3   38
CONECT    3    4   42
CONECT    4    5    5   43
CONECT    5    6   37
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   44
CONECT   10   11   34   45
CONECT   11   12   46   47
CONECT   12   13   48
CONECT   13   14   14   15
CONECT   15   16   19   19
CONECT   16   17   17   49
CONECT   17   18   32
CONECT   18   19   20
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23   54   55
CONECT   23   24   32
CONECT   24   25   56   57
CONECT   25   26   58   59
CONECT   26   27   31   60
CONECT   27   28   61   62
CONECT   28   29   63   64
CONECT   29   30   65
CONECT   30   31   66   67
CONECT   31   68   69
CONECT   32   33   33
CONECT   34   35   35   36
CONECT   36   70
CONECT   37   38   38   71
CONECT   38   72
END

HMDB0260138
     RDKit          3D
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,...
 72 75  0  0  0  0  0  0  0  0999 V2000
   10.6231   -0.0498   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2141    0.3949   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929   -0.1823   -2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9905    0.2501   -2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    1.2790   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792    1.8551   -1.2653 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4803    1.7062   -2.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967    3.3187   -0.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    0.9814   -0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827    1.0472    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055    1.6645    1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    0.9587    1.9352 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    0.7908    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    1.2534   -0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    0.0044    0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -0.2458   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839   -1.0112    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -1.2112    1.8384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -0.5940    2.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -1.9220    2.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -2.9635    2.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838   -2.3759    1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573   -2.1507    0.3425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3095   -2.5176   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4016   -1.6162   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1354   -0.2691   -1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4080    0.6970   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182    2.0545   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5872    2.5501   -1.8108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2223    1.5982   -2.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5027    0.3531   -1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718   -1.5419   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -1.4332   -1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393   -0.3029    1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -1.2992    0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034   -0.3898    3.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5081    1.8796   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8088    1.4186   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8171   -0.5924   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2572    0.8734   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8167   -0.6765   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6255   -0.9996   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627   -0.2042   -2.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886   -0.0148   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    1.6712    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    2.7245    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    1.7831    3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    0.5204    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411    0.0756   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -1.2621    3.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -2.4815    3.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -3.5883    3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110   -3.6643    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089   -2.9228    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012   -1.3474    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7569   -2.8854   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027   -3.4690   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903   -2.1611   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1720   -1.6133   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255   -0.2992   -2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544    0.3594    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    0.9412   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532    2.7708   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9677    2.0216    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9756    3.2343   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2140    1.9848   -2.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5809    1.3056   -3.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0348   -0.3868   -2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0025    0.5977   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -0.8596    3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1985    2.6999    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5219    1.8856    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 23 32  1  0
 32 33  2  0
 10 34  1  0
 34 35  2  0
 34 36  1  0
  5 37  1  0
 37 38  2  0
 38  2  1  0
 19 15  2  0
 31 26  1  0
 32 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 16 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-{[hydroxy({4-oxo-5-[2-(piperidin-4-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl})methylidene]amino}-2-(4-methylbenzenesulfonamido)propanoate	Generator
3-{[hydroxy({4-oxo-5-[2-(piperidin-4-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl})methylidene]amino}-2-(4-methylbenzenesulphonamido)propanoate	Generator
3-{[hydroxy({4-oxo-5-[2-(piperidin-4-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl})methylidene]amino}-2-(4-methylbenzenesulphonamido)propanoic acid	Generator
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoate	Generator
(2S)-2-[(4-Methylphenyl)sulphonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoate	Generator
(2S)-2-[(4-Methylphenyl)sulphonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid	Generator

Chemical Formula

C₂₅H₃₄N₆O₆S

Average Molecular Weight

546.64

Monoisotopic Molecular Weight

546.226054013

IUPAC Name

2-(4-methylbenzenesulfonamido)-3-({4-oxo-5-[2-(piperidin-4-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)propanoic acid

Traditional Name

2-(4-methylbenzenesulfonamido)-3-({4-oxo-5-[2-(piperidin-4-yl)ethyl]-6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)propanoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(CNC(=O)C1=NN2CCCN(CCC3CCNCC3)C(=O)C2=C1)C(O)=O

InChI Identifier

InChI=1S/C25H34N6O6S/c1-17-3-5-19(6-4-17)38(36,37)29-21(25(34)35)16-27-23(32)20-15-22-24(33)30(12-2-13-31(22)28-20)14-9-18-7-10-26-11-8-18/h3-6,15,18,21,26,29H,2,7-14,16H2,1H3,(H,27,32)(H,34,35)

InChI Key

YLFFZEQHDMFOEC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
Alpha-amino acid ester
3-phenylpropanoic-acid
Phenol ester
Amphetamine or derivatives
Alpha-amino acid
Nitrobenzene
Phenoxy compound
Nitroaromatic compound
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Amino acid
Organic nitro compound
C-nitro compound
Carboxylic acid ester
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.22	ALOGPS
logP	-2.2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.52	ChemAxon
pKa (Strongest Basic)	10.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	162.73 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	151.88 m³·mol⁻¹	ChemAxon
Polarizability	57.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	221.281	32859911
AllCCS	[M+H-H2O]+	220.01	32859911
AllCCS	[M+Na]+	222.746	32859911
AllCCS	[M+NH4]+	222.424	32859911
AllCCS	[M-H]-	207.542	32859911
AllCCS	[M+Na-2H]-	209.326	32859911
AllCCS	[M+HCOO]-	211.421	32859911
DeepCCS	[M+H]+	220.917	30932474
DeepCCS	[M-H]-	218.522	30932474
DeepCCS	[M-2H]-	251.405	30932474
DeepCCS	[M+Na]+	226.928	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid	CC1=CC=C(C=C1)S(=O)(=O)NC(CNC(=O)C1=NN2CCCN(CCC3CCNCC3)C(=O)C2=C1)C(O)=O	6470.6	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid	CC1=CC=C(C=C1)S(=O)(=O)NC(CNC(=O)C1=NN2CCCN(CCC3CCNCC3)C(=O)C2=C1)C(O)=O	3733.0	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid	CC1=CC=C(C=C1)S(=O)(=O)NC(CNC(=O)C1=NN2CCCN(CCC3CCNCC3)C(=O)C2=C1)C(O)=O	4937.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CNC(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4574.5	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CNC(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4411.1	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CNC(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6710.4	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(CN(C(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4517.6	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(CN(C(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4303.1	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(CN(C(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6498.2	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TMS,isomer #3	CC1=CC=C(S(=O)(=O)NC(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)C(=O)O[Si](C)(C)C)C=C1	4698.3	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TMS,isomer #3	CC1=CC=C(S(=O)(=O)NC(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)C(=O)O[Si](C)(C)C)C=C1	4359.1	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TMS,isomer #3	CC1=CC=C(S(=O)(=O)NC(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)C(=O)O[Si](C)(C)C)C=C1	6757.6	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TMS,isomer #4	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4592.1	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TMS,isomer #4	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4524.5	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TMS,isomer #4	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6592.0	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TMS,isomer #5	CC1=CC=C(S(=O)(=O)N(C(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)C(=O)O)[Si](C)(C)C)C=C1	4783.6	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TMS,isomer #5	CC1=CC=C(S(=O)(=O)N(C(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)C(=O)O)[Si](C)(C)C)C=C1	4551.2	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TMS,isomer #5	CC1=CC=C(S(=O)(=O)N(C(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)C(=O)O)[Si](C)(C)C)C=C1	6846.3	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TMS,isomer #6	CC1=CC=C(S(=O)(=O)NC(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O)C=C1	4750.9	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TMS,isomer #6	CC1=CC=C(S(=O)(=O)NC(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O)C=C1	4494.2	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TMS,isomer #6	CC1=CC=C(S(=O)(=O)NC(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O)C=C1	6661.4	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4462.1	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4575.7	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6218.3	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TMS,isomer #2	CC1=CC=C(S(=O)(=O)N(C(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4656.5	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TMS,isomer #2	CC1=CC=C(S(=O)(=O)N(C(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4613.0	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TMS,isomer #2	CC1=CC=C(S(=O)(=O)N(C(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6509.0	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TMS,isomer #3	CC1=CC=C(S(=O)(=O)NC(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4609.1	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TMS,isomer #3	CC1=CC=C(S(=O)(=O)NC(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4509.2	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TMS,isomer #3	CC1=CC=C(S(=O)(=O)NC(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6253.0	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TMS,isomer #4	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4704.5	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TMS,isomer #4	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4722.9	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TMS,isomer #4	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6393.1	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,4TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4594.7	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,4TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4783.8	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,4TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6029.0	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CNC(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5025.4	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CNC(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4891.2	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CNC(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6629.0	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(CN(C(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4991.6	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(CN(C(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4764.7	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(CN(C(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6388.6	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)NC(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5187.6	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)NC(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4805.9	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)NC(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6730.2	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #4	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5086.2	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #4	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4960.2	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #4	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6506.5	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #5	CC1=CC=C(S(=O)(=O)N(C(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5243.5	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #5	CC1=CC=C(S(=O)(=O)N(C(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4976.2	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #5	CC1=CC=C(S(=O)(=O)N(C(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6845.0	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #6	CC1=CC=C(S(=O)(=O)NC(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	5244.8	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #6	CC1=CC=C(S(=O)(=O)NC(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4908.6	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,2TBDMS,isomer #6	CC1=CC=C(S(=O)(=O)NC(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	6631.4	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5099.3	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5260.9	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCNCC4)C(=O)C3=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6104.5	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)N(C(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5290.6	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)N(C(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5286.7	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)N(C(CNC(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6451.8	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)NC(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5250.2	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)NC(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5166.4	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)NC(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6205.6	Standard polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TBDMS,isomer #4	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5348.1	Semi standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TBDMS,isomer #4	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5352.2	Standard non polar	33892256
(2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid,3TBDMS,isomer #4	CC1=CC=C(S(=O)(=O)N(C(CN(C(=O)C2=NN3CCCN(CCC4CCN([Si](C)(C)C(C)(C)C)CC4)C(=O)C3=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6345.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13207100

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22991813

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid (HMDB0260138)

MOL for HMDB0260138 ((2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid)

3D MOL for HMDB0260138 ((2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid)

3D SDF for HMDB0260138 ((2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid)

3D-SDF for HMDB0260138 ((2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid)

PDB for HMDB0260138 ((2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid)

3D PDB for HMDB0260138 ((2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid)

SMILES for HMDB0260138 ((2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid)

INCHI for HMDB0260138 ((2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid)

Structure for HMDB0260138 ((2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid)

3D Structure for HMDB0260138 ((2S)-2-[(4-Methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra