076/PRD_001017

(S)-N-((1R,2S)-1-((2R,3R)-3-BENZYLOXIRAN-2-YL)-1-HYDROXY-3-PHENYLPROPAN-2-YL)-3-METHYL-2-(2-PHENOXYACETAMIDO)BUTANAMIDE

Created: 2011-09-19
Last modified:  2011-10-24

076/PRD_001017 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3TOF.

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count5
Bond Count77
Aromatic Bond Count18
2D diagram of 076
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Chemical Component Summary

Name(S)-N-((1R,2S)-1-((2R,3R)-3-BENZYLOXIRAN-2-YL)-1-HYDROXY-3-PHENYLPROPAN-2-YL)-3-METHYL-2-(2-PHENOXYACETAMIDO)BUTANAMIDE
Systematic Name (OpenEye OEToolkits)(2S)-3-methyl-N-[(1R,2S)-1-oxidanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)oxiran-2-yl]propan-2-yl]-2-(2-phenoxyethanoylamino)butanamide
FormulaC31 H36 N2 O5
Molecular Weight516.628
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(C(O)C2OC2Cc1ccccc1)Cc3ccccc3)C(C)C)COc4ccccc4
SMILESCACTVS3.370CC(C)[CH](NC(=O)COc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH]3O[CH]3Cc4ccccc4
SMILESOpenEye OEToolkits1.7.2CC(C)C(C(=O)NC(Cc1ccccc1)C(C2C(O2)Cc3ccccc3)O)NC(=O)COc4ccccc4
Canonical SMILESCACTVS3.370 CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H]3O[C@@H]3Cc4ccccc4
Canonical SMILESOpenEye OEToolkits1.7.2 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]2[C@H](O2)Cc3ccccc3)O)NC(=O)COc4ccccc4
InChIInChI1.03 InChI=1S/C31H36N2O5/c1-21(2)28(33-27(34)20-37-24-16-10-5-11-17-24)31(36)32-25(18-22-12-6-3-7-13-22)29(35)30-26(38-30)19-23-14-8-4-9-15-23/h3-17,21,25-26,28-30,35H,18-20H2,1-2H3,(H,32,36)(H,33,34)/t25-,26+,28-,29+,30-/m0/s1
InChIKeyInChI1.03 ZYLARFCKPNSSDA-OUFDATPMSA-N

Related Resource References

Resource NameReference
PubChem 57525785