079/PRD_001019

(S)-N-((2S,3S,4R,5R)-4-AMINO-3,5-DIHYDROXY-1,6-DIPHENYLHEXAN-2-YL)-3-METHYL-2-(2-PHENOXYACETAMIDO)BUTANAMIDE

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

079/PRD_001019 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3TOG.

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Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count5
Bond Count80
Aromatic Bond Count18
2D diagram of 079
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Chemical Component Summary

Name(S)-N-((2S,3S,4R,5R)-4-AMINO-3,5-DIHYDROXY-1,6-DIPHENYLHEXAN-2-YL)-3-METHYL-2-(2-PHENOXYACETAMIDO)BUTANAMIDE
Systematic Name (OpenEye OEToolkits)(2S)-N-[(2S,3S,4R,5R)-4-azanyl-3,5-bis(oxidanyl)-1,6-diphenyl-hexan-2-yl]-3-methyl-2-(2-phenoxyethanoylamino)butanamide
FormulaC31 H39 N3 O5
Molecular Weight533.658
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(Cc1ccccc1)C(O)C(N)C(O)Cc2ccccc2)C(NC(=O)COc3ccccc3)C(C)C
SMILESCACTVS3.370CC(C)[CH](NC(=O)COc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](N)[CH](O)Cc3ccccc3
SMILESOpenEye OEToolkits1.7.2CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)O)N)O)NC(=O)COc3ccccc3
Canonical SMILESCACTVS3.370 CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](N)[C@H](O)Cc3ccccc3
Canonical SMILESOpenEye OEToolkits1.7.2 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]([C@@H](Cc2ccccc2)O)N)O)NC(=O)COc3ccccc3
InChIInChI1.03 InChI=1S/C31H39N3O5/c1-21(2)29(34-27(36)20-39-24-16-10-5-11-17-24)31(38)33-25(18-22-12-6-3-7-13-22)30(37)28(32)26(35)19-23-14-8-4-9-15-23/h3-17,21,25-26,28-30,35,37H,18-20,32H2,1-2H3,(H,33,38)(H,34,36)/t25-,26+,28+,29-,30+/m0/s1
InChIKeyInChI1.03 ASWZRLFSSZUWDR-UZMSACSVSA-N

Related Resource References

Resource NameReference
PubChem 57525786