VRG

N~2~-acetyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithyl-N-methyl-L-phenylalanyl-L-aspartic acid

Created: 2008-03-11
Last modified:  2012-01-05

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count3
Bond Count74
Aromatic Bond Count6
2D diagram of VRG
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Chemical Component Summary

NameN~2~-acetyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithyl-N-methyl-L-phenylalanyl-L-aspartic acid
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-[(N-(methylcarbamoyl)carbamimidoyl)amino]pentanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]butanedioic acid
FormulaC24 H35 N7 O8
Molecular Weight549.577
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(NC)NC(=[N@H])NCCCC(NC(=O)C)C(=O)N(C(C(=O)NC(C(=O)O)CC(=O)O)Cc1ccccc1)C
SMILESCACTVS3.385CNC(=O)NC(=N)NCCC[CH](NC(C)=O)C(=O)N(C)[CH](Cc1ccccc1)C(=O)N[CH](CC(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.7.5CC(=O)NC(CCCNC(=N)NC(=O)NC)C(=O)N(C)C(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
Canonical SMILESCACTVS3.385 CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.5 [H]/N=C(\NCCC[C@@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)C)/NC(=O)NC
InChIInChI1.03 InChI=1S/C24H35N7O8/c1-14(32)28-16(10-7-11-27-23(25)30-24(39)26-2)21(36)31(3)18(12-15-8-5-4-6-9-15)20(35)29-17(22(37)38)13-19(33)34/h4-6,8-9,16-18H,7,10-13H2,1-3H3,(H,28,32)(H,29,35)(H,33,34)(H,37,38)(H4,25,26,27,30,39)/t16-,17-,18-/m0/s1
InChIKeyInChI1.03 UFMHANUUWPWJKF-BZSNNMDCSA-N

Related Resource References

Resource NameReference
PubChem 24755479