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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:58:04 UTC

Update Date

2021-09-26 23:17:49 UTC

HMDB ID

HMDB0259958

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide

Description

N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide, also known as N-benzyl-5-(2-chloroethanimidamido)-2-{[6-(dimethylamino)naphthalen-2-yl]formamido}pentanimidate, belongs to the class of organic compounds known as naphthalenecarboxamides. Naphthalenecarboxamides are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings. Based on a literature review very few articles have been published on N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[(2s)-5-[(1-amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide 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

  Mrv1652309122100582D          

 35 37  0  0  0  0            999 V2000
    6.4302   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 17 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
M  END

HMDB0259958
     RDKit          3D
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-y...
 67 69  0  0  0  0  0  0  0  0999 V2000
    8.8256   -1.2089   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1024   -0.0417   -0.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9 32  1  0
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 31 26  1  0
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 35 67  1  0
M  END

  Mrv1652309122100582D          

 35 37  0  0  0  0            999 V2000
    6.4302   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259958

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(=O)NC(CCCN=C(N)CCl)C(=O)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32ClN5O2/c1-33(2)23-13-12-20-15-22(11-10-21(20)16-23)26(34)32-24(9-6-14-30-25(29)17-28)27(35)31-18-19-7-4-3-5-8-19/h3-5,7-8,10-13,15-16,24H,6,9,14,17-18H2,1-2H3,(H2,29,30)(H,31,35)(H,32,34)

> <INCHI_KEY>
LJJCYRVBDASIDX-UHFFFAOYSA-N

> <FORMULA>
C27H32ClN5O2

> <MOLECULAR_WEIGHT>
494.04

> <EXACT_MASS>
493.224453

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
55.60407383661883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(1-amino-2-chloroethylidene)amino]-N-benzyl-2-{[6-(dimethylamino)naphthalen-2-yl]formamido}pentanamide

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.1825861509999998

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.561498539396819

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.843853003493951

> <JCHEM_PKA_STRONGEST_BASIC>
9.032994221384671

> <JCHEM_POLAR_SURFACE_AREA>
99.82

> <JCHEM_REFRACTIVITY>
141.90929999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1-amino-2-chloroethylidene)amino]-N-benzyl-2-{[6-(dimethylamino)naphthalen-2-yl]formamido}pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259958
     RDKit          3D
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-y...
 67 69  0  0  0  0  0  0  0  0999 V2000
    8.8256   -1.2089   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1024   -0.0417   -0.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8192    1.2119   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261   -0.1809   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3526   -0.5582    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -0.7033    1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -0.4663    0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -0.5927    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778   -0.3465    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -0.4859    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726   -1.1539    1.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    0.1138   -0.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -0.0144    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614    0.9823    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814    2.3718    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    2.6469   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    4.0260   -0.9417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093    5.0002   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    4.7217    0.7836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090    6.4225   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    6.5350   -2.1432 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -1.4313    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -2.3611    0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -1.7257    1.3442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210   -3.1088    1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829   -3.6465    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194   -4.4255   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499   -4.9165   -1.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -4.6203   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441   -3.8350   -0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0213   -3.3503    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    0.0250   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    0.1512   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -0.0923   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    0.0494   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8793   -1.9098    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8990   -0.9600   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3294   -1.6950   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5506    1.1870    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463    2.0748   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3940    1.3825   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671   -0.7352    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526   -0.9931    2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -0.8898    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    0.6746   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    0.1962   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755    0.8752    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    0.8623    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    2.5078    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958    3.1127    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    2.0266   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556    2.4805   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156    5.0928    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929    4.1248    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    7.0029    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012    6.8585   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   -0.9895    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7612   -3.0952    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -3.6675    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853   -4.6796   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632   -5.5212   -2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4251   -5.0170   -2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6930   -3.5908   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5230   -2.7260    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753    0.2285   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    0.4414   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553    0.3486   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  9 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35  4  1  0
 34  7  1  0
 31 26  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 35 67  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      12.003  23.870   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      10.669  23.100   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       9.336  23.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       8.002  13.860   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       5.335   7.700   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0       5.335   4.620   0.000  0.00  0.00          Cl+0
HETATM   25  N   UNK     0       2.667   7.700   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.669  12.320   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       9.336  10.010   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    6                                                       
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22                                                            
CONECT   26   17   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   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                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0259958
HETATM    1  C1  UNL     1       8.826  -1.209  -0.864  1.00  0.00           C  
HETATM    2  N1  UNL     1       8.102  -0.042  -0.416  1.00  0.00           N  
HETATM    3  C2  UNL     1       8.819   1.212  -0.321  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.726  -0.181  -0.093  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.353  -0.558   1.199  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.046  -0.703   1.590  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.039  -0.466   0.670  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.710  -0.593   1.039  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.678  -0.346   0.133  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.317  -0.486   0.572  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.073  -1.154   1.603  1.00  0.00           O  
HETATM   12  N2  UNL     1      -0.751   0.114  -0.128  1.00  0.00           N  
HETATM   13  C10 UNL     1      -2.137  -0.014   0.297  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.561   0.982   1.317  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.381   2.372   0.751  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.169   2.647  -0.482  1.00  0.00           C  
HETATM   17  N3  UNL     1      -2.936   4.026  -0.942  1.00  0.00           N  
HETATM   18  C14 UNL     1      -3.509   5.000  -0.314  1.00  0.00           C  
HETATM   19  N4  UNL     1      -4.335   4.722   0.784  1.00  0.00           N  
HETATM   20  C15 UNL     1      -3.309   6.423  -0.740  1.00  0.00           C  
HETATM   21 CL1  UNL     1      -2.236   6.535  -2.143  1.00  0.00          CL  
HETATM   22  C16 UNL     1      -2.492  -1.431   0.635  1.00  0.00           C  
HETATM   23  O2  UNL     1      -1.728  -2.361   0.276  1.00  0.00           O  
HETATM   24  N5  UNL     1      -3.662  -1.726   1.344  1.00  0.00           N  
HETATM   25  C17 UNL     1      -4.021  -3.109   1.658  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.683  -3.646   0.443  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.019  -4.425  -0.463  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.650  -4.917  -1.601  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.970  -4.620  -1.831  1.00  0.00           C  
HETATM   30  C22 UNL     1      -6.644  -3.835  -0.918  1.00  0.00           C  
HETATM   31  C23 UNL     1      -6.021  -3.350   0.203  1.00  0.00           C  
HETATM   32  C24 UNL     1       2.045   0.025  -1.139  1.00  0.00           C  
HETATM   33  C25 UNL     1       3.355   0.151  -1.511  1.00  0.00           C  
HETATM   34  C26 UNL     1       4.399  -0.092  -0.611  1.00  0.00           C  
HETATM   35  C27 UNL     1       5.716   0.049  -0.992  1.00  0.00           C  
HETATM   36  H1  UNL     1       8.879  -1.910   0.015  1.00  0.00           H  
HETATM   37  H2  UNL     1       9.899  -0.960  -1.080  1.00  0.00           H  
HETATM   38  H3  UNL     1       8.329  -1.695  -1.706  1.00  0.00           H  
HETATM   39  H4  UNL     1       9.551   1.187   0.510  1.00  0.00           H  
HETATM   40  H5  UNL     1       8.146   2.075  -0.129  1.00  0.00           H  
HETATM   41  H6  UNL     1       9.394   1.382  -1.276  1.00  0.00           H  
HETATM   42  H7  UNL     1       7.167  -0.735   1.887  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.753  -0.993   2.581  1.00  0.00           H  
HETATM   44  H9  UNL     1       2.501  -0.890   2.058  1.00  0.00           H  
HETATM   45  H10 UNL     1      -0.496   0.675  -0.992  1.00  0.00           H  
HETATM   46  H11 UNL     1      -2.732   0.196  -0.657  1.00  0.00           H  
HETATM   47  H12 UNL     1      -3.675   0.875   1.455  1.00  0.00           H  
HETATM   48  H13 UNL     1      -2.074   0.862   2.295  1.00  0.00           H  
HETATM   49  H14 UNL     1      -1.309   2.508   0.497  1.00  0.00           H  
HETATM   50  H15 UNL     1      -2.696   3.113   1.535  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.847   2.027  -1.371  1.00  0.00           H  
HETATM   52  H17 UNL     1      -4.256   2.480  -0.388  1.00  0.00           H  
HETATM   53  H18 UNL     1      -4.116   5.093   1.737  1.00  0.00           H  
HETATM   54  H19 UNL     1      -5.193   4.125   0.635  1.00  0.00           H  
HETATM   55  H20 UNL     1      -2.896   7.003   0.118  1.00  0.00           H  
HETATM   56  H21 UNL     1      -4.301   6.859  -0.943  1.00  0.00           H  
HETATM   57  H22 UNL     1      -4.317  -0.989   1.673  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.761  -3.095   2.472  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.099  -3.667   1.916  1.00  0.00           H  
HETATM   60  H25 UNL     1      -2.985  -4.680  -0.301  1.00  0.00           H  
HETATM   61  H26 UNL     1      -4.063  -5.521  -2.268  1.00  0.00           H  
HETATM   62  H27 UNL     1      -6.425  -5.017  -2.719  1.00  0.00           H  
HETATM   63  H28 UNL     1      -7.693  -3.591  -1.086  1.00  0.00           H  
HETATM   64  H29 UNL     1      -6.523  -2.726   0.948  1.00  0.00           H  
HETATM   65  H30 UNL     1       1.275   0.228  -1.894  1.00  0.00           H  
HETATM   66  H31 UNL     1       3.618   0.441  -2.508  1.00  0.00           H  
HETATM   67  H32 UNL     1       5.955   0.349  -2.022  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4
CONECT    3   39   40   41
CONECT    4    5    5   35
CONECT    5    6   42
CONECT    6    7    7   43
CONECT    7    8   34
CONECT    8    9    9   44
CONECT    9   10   32
CONECT   10   11   11   12
CONECT   12   13   45
CONECT   13   14   22   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   18
CONECT   18   19   20
CONECT   19   53   54
CONECT   20   21   55   56
CONECT   22   23   23   24
CONECT   24   25   57
CONECT   25   26   58   59
CONECT   26   27   27   31
CONECT   27   28   60
CONECT   28   29   29   61
CONECT   29   30   62
CONECT   30   31   31   63
CONECT   31   64
CONECT   32   33   33   65
CONECT   33   34   66
CONECT   34   35   35
CONECT   35   67
END

HMDB0259958
     RDKit          3D
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-y...
 67 69  0  0  0  0  0  0  0  0999 V2000
    8.8256   -1.2089   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1024   -0.0417   -0.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8192    1.2119   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261   -0.1809   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3526   -0.5582    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -0.7033    1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -0.4663    0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -0.5927    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778   -0.3465    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -0.4859    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726   -1.1539    1.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    0.1138   -0.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -0.0144    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614    0.9823    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814    2.3718    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    2.6469   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    4.0260   -0.9417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093    5.0002   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    4.7217    0.7836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090    6.4225   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    6.5350   -2.1432 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -1.4313    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -2.3611    0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -1.7257    1.3442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210   -3.1088    1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829   -3.6465    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194   -4.4255   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499   -4.9165   -1.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -4.6203   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441   -3.8350   -0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0213   -3.3503    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    0.0250   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    0.1512   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -0.0923   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    0.0494   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8793   -1.9098    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8990   -0.9600   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3294   -1.6950   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5506    1.1870    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463    2.0748   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3940    1.3825   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671   -0.7352    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526   -0.9931    2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -0.8898    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    0.6746   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    0.1962   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755    0.8752    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    0.8623    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    2.5078    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958    3.1127    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    2.0266   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556    2.4805   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156    5.0928    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929    4.1248    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    7.0029    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012    6.8585   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   -0.9895    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7612   -3.0952    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -3.6675    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853   -4.6796   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632   -5.5212   -2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4251   -5.0170   -2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6930   -3.5908   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5230   -2.7260    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753    0.2285   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    0.4414   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553    0.3486   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
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 14 15  1  0
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 17 18  2  3
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 13 22  1  0
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  9 32  1  0
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 34  7  1  0
 31 26  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
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 14 47  1  0
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 35 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Benzyl-5-(2-chloroethanimidamido)-2-{[6-(dimethylamino)naphthalen-2-yl]formamido}pentanimidate	HMDB

Chemical Formula

C₂₇H₃₂ClN₅O₂

Average Molecular Weight

494.04

Monoisotopic Molecular Weight

493.224453

IUPAC Name

5-[(1-amino-2-chloroethylidene)amino]-N-benzyl-2-{[6-(dimethylamino)naphthalen-2-yl]formamido}pentanamide

Traditional Name

5-[(1-amino-2-chloroethylidene)amino]-N-benzyl-2-{[6-(dimethylamino)naphthalen-2-yl]formamido}pentanamide

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(=O)NC(CCCN=C(N)CCl)C(=O)NCC1=CC=CC=C1

InChI Identifier

InChI=1S/C27H32ClN5O2/c1-33(2)23-13-12-20-15-22(11-10-21(20)16-23)26(34)32-24(9-6-14-30-25(29)17-28)27(35)31-18-19-7-4-3-5-8-19/h3-5,7-8,10-13,15-16,24H,6,9,14,17-18H2,1-2H3,(H2,29,30)(H,31,35)(H,32,34)

InChI Key

LJJCYRVBDASIDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenecarboxamides. Naphthalenecarboxamides are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxamides

Alternative Parents

Substituents

2-naphthalenecarboxamide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Fatty acyl
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboxylic acid derivative
Carboxylic acid amidine
Amidine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Amine
Alkyl halide
Alkyl chloride
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	3.82	ALOGPS
logP	3.18	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.84	ChemAxon
pKa (Strongest Basic)	9.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	141.91 m³·mol⁻¹	ChemAxon
Polarizability	55.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	218.587	32859911
AllCCS	[M+H-H2O]+	216.806	32859911
AllCCS	[M+Na]+	220.671	32859911
AllCCS	[M+NH4]+	220.209	32859911
AllCCS	[M-H]-	210.576	32859911
AllCCS	[M+Na-2H]-	211.985	32859911
AllCCS	[M+HCOO]-	213.676	32859911
DeepCCS	[M+H]+	209.142	30932474
DeepCCS	[M-H]-	206.747	30932474
DeepCCS	[M-2H]-	239.63	30932474
DeepCCS	[M+Na]+	215.115	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide	CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(=O)NC(CCCN=C(N)CCl)C(=O)NCC1=CC=CC=C1	4982.3	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide	CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(=O)NC(CCCN=C(N)CCl)C(=O)NCC1=CC=CC=C1	3529.9	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide	CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(=O)NC(CCCN=C(N)CCl)C(=O)NCC1=CC=CC=C1	4837.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,1TMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N[Si](C)(C)C)C(=O)NCC3=CC=CC=C3)C=CC2=C1	4376.4	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,1TMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N[Si](C)(C)C)C(=O)NCC3=CC=CC=C3)C=CC2=C1	4006.0	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,1TMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N[Si](C)(C)C)C(=O)NCC3=CC=CC=C3)C=CC2=C1	5797.8	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,1TMS,isomer #2	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(N)CCl)C(=O)NCC3=CC=CC=C3)[Si](C)(C)C)C=CC2=C1	4142.8	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,1TMS,isomer #2	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(N)CCl)C(=O)NCC3=CC=CC=C3)[Si](C)(C)C)C=CC2=C1	3939.7	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,1TMS,isomer #2	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(N)CCl)C(=O)NCC3=CC=CC=C3)[Si](C)(C)C)C=CC2=C1	6209.0	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,1TMS,isomer #3	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(N)CCl)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C)C=CC2=C1	4196.1	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,1TMS,isomer #3	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(N)CCl)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C)C=CC2=C1	3998.1	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,1TMS,isomer #3	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(N)CCl)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C)C=CC2=C1	6186.6	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N[Si](C)(C)C)C(=O)NCC3=CC=CC=C3)[Si](C)(C)C)C=CC2=C1	4158.7	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N[Si](C)(C)C)C(=O)NCC3=CC=CC=C3)[Si](C)(C)C)C=CC2=C1	3858.1	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N[Si](C)(C)C)C(=O)NCC3=CC=CC=C3)[Si](C)(C)C)C=CC2=C1	5465.6	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TMS,isomer #2	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC3=CC=CC=C3)C=CC2=C1	4305.6	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TMS,isomer #2	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC3=CC=CC=C3)C=CC2=C1	4054.6	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TMS,isomer #2	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC3=CC=CC=C3)C=CC2=C1	5438.4	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TMS,isomer #3	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N[Si](C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C)C=CC2=C1	4187.8	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TMS,isomer #3	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N[Si](C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C)C=CC2=C1	3925.8	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TMS,isomer #3	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N[Si](C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C)C=CC2=C1	5438.4	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TMS,isomer #4	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(N)CCl)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)C=CC2=C1	3992.2	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TMS,isomer #4	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(N)CCl)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)C=CC2=C1	3874.6	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TMS,isomer #4	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(N)CCl)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)C=CC2=C1	5908.3	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,3TMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC3=CC=CC=C3)[Si](C)(C)C)C=CC2=C1	4154.2	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,3TMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC3=CC=CC=C3)[Si](C)(C)C)C=CC2=C1	3879.8	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,3TMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC3=CC=CC=C3)[Si](C)(C)C)C=CC2=C1	5125.5	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,3TMS,isomer #2	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N[Si](C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)C=CC2=C1	4024.3	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,3TMS,isomer #2	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N[Si](C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)C=CC2=C1	3779.0	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,3TMS,isomer #2	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N[Si](C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)C=CC2=C1	5144.9	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,3TMS,isomer #3	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C)C=CC2=C1	4156.5	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,3TMS,isomer #3	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C)C=CC2=C1	3959.1	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,3TMS,isomer #3	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C)C=CC2=C1	5103.0	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,4TMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)C=CC2=C1	4054.8	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,4TMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)C=CC2=C1	3787.6	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,4TMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)C=CC2=C1	4851.2	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,1TBDMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N[Si](C)(C)C(C)(C)C)C(=O)NCC3=CC=CC=C3)C=CC2=C1	4568.0	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,1TBDMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N[Si](C)(C)C(C)(C)C)C(=O)NCC3=CC=CC=C3)C=CC2=C1	4206.8	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,1TBDMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N[Si](C)(C)C(C)(C)C)C(=O)NCC3=CC=CC=C3)C=CC2=C1	5719.4	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,1TBDMS,isomer #2	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(N)CCl)C(=O)NCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=CC2=C1	4412.5	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,1TBDMS,isomer #2	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(N)CCl)C(=O)NCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=CC2=C1	4146.5	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,1TBDMS,isomer #2	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(N)CCl)C(=O)NCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=CC2=C1	6163.2	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,1TBDMS,isomer #3	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(N)CCl)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=CC2=C1	4464.6	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,1TBDMS,isomer #3	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(N)CCl)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=CC2=C1	4183.6	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,1TBDMS,isomer #3	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(N)CCl)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=CC2=C1	6159.6	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TBDMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N[Si](C)(C)C(C)(C)C)C(=O)NCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=CC2=C1	4558.7	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TBDMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N[Si](C)(C)C(C)(C)C)C(=O)NCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=CC2=C1	4198.3	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TBDMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N[Si](C)(C)C(C)(C)C)C(=O)NCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=CC2=C1	5408.6	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TBDMS,isomer #2	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC3=CC=CC=C3)C=CC2=C1	4693.4	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TBDMS,isomer #2	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC3=CC=CC=C3)C=CC2=C1	4351.5	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TBDMS,isomer #2	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC3=CC=CC=C3)C=CC2=C1	5338.9	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TBDMS,isomer #3	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N[Si](C)(C)C(C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=CC2=C1	4607.3	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TBDMS,isomer #3	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N[Si](C)(C)C(C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=CC2=C1	4255.5	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TBDMS,isomer #3	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N[Si](C)(C)C(C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=CC2=C1	5398.8	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TBDMS,isomer #4	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(N)CCl)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC2=C1	4444.3	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TBDMS,isomer #4	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(N)CCl)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC2=C1	4221.7	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,2TBDMS,isomer #4	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(N)CCl)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC2=C1	5860.3	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,3TBDMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=CC2=C1	4692.5	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,3TBDMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=CC2=C1	4320.5	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,3TBDMS,isomer #1	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=CC2=C1	5111.1	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,3TBDMS,isomer #2	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N[Si](C)(C)C(C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC2=C1	4582.8	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,3TBDMS,isomer #2	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N[Si](C)(C)C(C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC2=C1	4257.6	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,3TBDMS,isomer #2	CN(C)C1=CC=C2C=C(C(=O)N(C(CCCN=C(CCl)N[Si](C)(C)C(C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC2=C1	5183.2	Standard polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,3TBDMS,isomer #3	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=CC2=C1	4724.5	Semi standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,3TBDMS,isomer #3	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=CC2=C1	4397.0	Standard non polar	33892256
N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide,3TBDMS,isomer #3	CN(C)C1=CC=C2C=C(C(=O)NC(CCCN=C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=CC2=C1	5107.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9625300000-b351f320a27bd15b5fc8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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

61737622

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76453082

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 N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide (HMDB0259958)

MOL for HMDB0259958 (N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide)

3D MOL for HMDB0259958 (N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide)

3D SDF for HMDB0259958 (N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide)

3D-SDF for HMDB0259958 (N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide)

PDB for HMDB0259958 (N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide)

3D PDB for HMDB0259958 (N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide)

SMILES for HMDB0259958 (N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide)

INCHI for HMDB0259958 (N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide)

Structure for HMDB0259958 (N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide)

3D Structure for HMDB0259958 (N-[(2S)-5-[(1-Amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-6-(dimethylamino)naphthalene-2-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra