Structural Complex
Chemical ID: PRD_000250
IUPAC Name: N-acetyl-L-valyl-O-benzyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-{[(3R)-2-oxopyrrolidin-3-yl]methyl}propyl]-L-leucinamide
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C32 H51 N5 O7
Molecular weight: 617.777
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-acetyl-L-valyl-O-benzyl-L-threonyl-N-{(2R,3R)-3-hydroxy-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl}-L-leucinamide
OpenEye OEToolkits 1.7.6 (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
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=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
InChI InChI 1.03 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
InChIKey InChI 1.03 MLRKKMKXHXLXOU-WWNXGADFSA-N
SMILES_CANONICAL CACTVS 3.370 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
SMILES CACTVS 3.370 CC(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
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 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
SMILES OpenEye OEToolkits 1.7.6 CC(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
Chemical Database Mapping
Database Reference ID
PubChem 49866386
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