PRD_000250

N-acetyl-L-valyl-O-benzyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-{[(3R)-2-oxopyrrolidin-3-yl]methyl}propyl]-L-leucinamide

Created: 2012-02-03
Last modified:  2023-09-20

PRD_000250 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2Z3C.

Chemical Details

Formal Charge0
Atom Count95
Chiral Atom Count7
Bond Count96
Aromatic Bond Count6
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-acetyl-L-valyl-O-benzyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-{[(3R)-2-oxopyrrolidin-3-yl]methyl}propyl]-L-leucinamide
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-3-phenylmethoxy-butanoyl]amino]-4-methyl-N-[(2R,3R)-3-oxidanyl-1-[(3R)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]pentanamide
FormulaC32 H51 N5 O7
Molecular Weight617.777
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(CC1C(=O)NCC1)C(O)C)CC(C)C)C(OCc2ccccc2)C)C(C)C)C
SMILESCACTVS3.370CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](NC(C)=O)C(C)C)[CH](C)OCc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](C)O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C)O)NC(=O)C(C(C)OCc2ccccc2)NC(=O)C(C(C)C)NC(=O)C
Canonical SMILESCACTVS3.370 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](C)O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]([C@@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)OCc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)C)O
InChIInChI1.03 InChI=1S/C32H51N5O7/c1-18(2)15-26(30(41)35-25(20(5)38)16-24-13-14-33-29(24)40)36-32(43)28(21(6)44-17-23-11-9-8-10-12-23)37-31(42)27(19(3)4)34-22(7)39/h8-12,18-21,24-28,38H,13-17H2,1-7H3,(H,33,40)(H,34,39)(H,35,41)(H,36,43)(H,37,42)/t20-,21-,24-,25-,26+,27+,28-/m1/s1
InChIKeyInChI1.03 MLRKKMKXHXLXOU-WWNXGADFSA-N

Related Resource References

Resource NameReference
PubChem 49866386