PHW

N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-{(1S,3E)-1-[dihydroxy(diphenoxy)-lambda~5~-phosphanyl]-4-methoxybut-3-en-1-yl}-L-prolinamide

Created: 2001-02-07
Last modified:  2012-01-05

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Chemical Details

Formal Charge0
Atom Count106
Chiral Atom Count3
Bond Count111
Aromatic Bond Count30
2D diagram of PHW
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Chemical Component Summary

NameN-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-{(1S,3E)-1-[dihydroxy(diphenoxy)-lambda~5~-phosphanyl]-4-methoxybut-3-en-1-yl}-L-prolinamide
Systematic Name (OpenEye OEToolkits)phenylmethyl N-[(2R)-1-[(2S)-2-[[(E,1S)-1-[dihydroxy(diphenoxy)-$l^{5}-phosphanyl]-4-methoxy-but-3-enyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenyl-propan-2-yl]carbamate
FormulaC45 H48 N3 O9 P
Molecular Weight805.851
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C\\C=C\\OC)P(Oc1ccccc1)(Oc2ccccc2)(O)O)C6N(C(=O)C(NC(=O)OCc3ccccc3)C(c4ccccc4)c5ccccc5)CCC6
SMILESCACTVS3.385COC=CC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)[P](O)(O)(Oc5ccccc5)Oc6ccccc6
SMILESOpenEye OEToolkits1.7.5COC=CCC(NC(=O)C1CCCN1C(=O)C(C(c2ccccc2)c3ccccc3)NC(=O)OCc4ccccc4)P(O)(O)(Oc5ccccc5)Oc6ccccc6
Canonical SMILESCACTVS3.385 CO\C=C\C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)[P](O)(O)(Oc5ccccc5)Oc6ccccc6
Canonical SMILESOpenEye OEToolkits1.7.5 CO/C=C/C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)NC(=O)OCc4ccccc4)P(O)(O)(Oc5ccccc5)Oc6ccccc6
InChIInChI1.03 InChI=1S/C45H48N3O9P/c1-54-32-18-30-40(58(52,53,56-37-25-13-5-14-26-37)57-38-27-15-6-16-28-38)46-43(49)39-29-17-31-48(39)44(50)42(47-45(51)55-33-34-19-7-2-8-20-34)41(35-21-9-3-10-22-35)36-23-11-4-12-24-36/h2-16,18-28,32,39-42,52-53H,17,29-31,33H2,1H3,(H,46,49)(H,47,51)/b32-18+/t39-,40-,42+/m0/s1
InChIKeyInChI1.03 RYHYSOICLVLDDN-JBHUJMBHSA-N

Related Resource References

Resource NameReference
PubChem 137349880