PHV

N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[(1S)-4-methoxy-1-phosphonobutyl]-L-prolinamide

Created:2011-03-21
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count85
Chiral Atom Count3
Bond Count88
Aromatic Bond Count18
2D diagram of PHV

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Chemical Component Summary

NameN-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[(1S)-4-methoxy-1-phosphonobutyl]-L-prolinamide
Systematic Name (OpenEye OEToolkits)[(1S)-1-[[(2S)-1-[(2R)-3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]carbonylamino]-4-methoxy-butyl]phosphonic acid
FormulaC33 H40 N3 O8 P
Molecular Weight637.66
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(CCCOC)P(=O)(O)O)C4N(C(=O)C(NC(=O)OCc1ccccc1)C(c2ccccc2)c3ccccc3)CCC4
SMILESCACTVS3.370COCCC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)[P](O)(O)=O
SMILESOpenEye OEToolkits1.7.0COCCCC(NC(=O)C1CCCN1C(=O)C(C(c2ccccc2)c3ccccc3)NC(=O)OCc4ccccc4)P(=O)(O)O
Canonical SMILESCACTVS3.370 COCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 COCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)NC(=O)OCc4ccccc4)P(=O)(O)O
InChIInChI1.03 InChI=1S/C33H40N3O8P/c1-43-22-12-20-28(45(40,41)42)34-31(37)27-19-11-21-36(27)32(38)30(35-33(39)44-23-24-13-5-2-6-14-24)29(25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-10,13-18,27-30H,11-12,19-23H2,1H3,(H,34,37)(H,35,39)(H2,40,41,42)/t27-,28-,30+/m0/s1
InChIKeyInChI1.03 RQOYKJRZXWFGEE-TWLDFKIOSA-N

Related Resource References

Resource NameReference
PubChem 446017