M41/PRD_000972

N-(BENZYLSULFONYL)-D-VALYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE

Created: 2011-04-25
Last modified:  2011-06-04

M41/PRD_000972 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3RMN.

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count2
Bond Count70
Aromatic Bond Count12
2D diagram of M41
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Chemical Component Summary

NameN-(BENZYLSULFONYL)-D-VALYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE
Systematic Name (OpenEye OEToolkits)(2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2R)-3-methyl-2-[(phenylmethyl)sulfonylamino]butanoyl]pyrrolidine-2-carboxamide
FormulaC25 H33 Cl N4 O4 S
Molecular Weight521.072
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C(C)C)CCC3
SMILESCACTVS3.370CC(C)[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CN
SMILESOpenEye OEToolkits1.7.2CC(C)C(C(=O)N1CCCC1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3
Canonical SMILESCACTVS3.370 CC(C)[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN
Canonical SMILESOpenEye OEToolkits1.7.2 CC(C)[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3
InChIInChI1.03 InChI=1S/C25H33ClN4O4S/c1-17(2)23(29-35(33,34)16-18-7-4-3-5-8-18)25(32)30-12-6-9-22(30)24(31)28-15-20-13-21(26)11-10-19(20)14-27/h3-5,7-8,10-11,13,17,22-23,29H,6,9,12,14-16,27H2,1-2H3,(H,28,31)/t22-,23+/m0/s1
InChIKeyInChI1.03 PWCVAVZHMMVMMM-XZOQPEGZSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2152428
PubChem 56947161
ChEMBL CHEMBL2152428