Structural Complex
Chemical ID: PRD_000235
IUPAC Name: N-acetyl-L-leucyl-L-alanyl-N-[(1R,2R)-2-hydroxy-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}propyl]-L-alaninamide
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C22 H39 N5 O6
Molecular weight: 469.575
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-acetyl-L-leucyl-L-alanyl-N-{(2R,3R)-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-L-alaninamide
OpenEye OEToolkits 1.7.6 (2S)-2-acetamido-4-methyl-N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]propan-2-yl]amino]propan-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)C)C)CC(C)C)C
InChI InChI 1.03 InChI=1S/C22H39N5O6/c1-11(2)9-18(26-15(6)29)22(33)25-12(3)19(30)24-13(4)20(31)27-17(14(5)28)10-16-7-8-23-21(16)32/h11-14,16-18,28H,7-10H2,1-6H3,(H,23,32)(H,24,30)(H,25,33)(H,26,29)(H,27,31)/t12-,13+,14?,16+,17+,18+/m1/s1
InChIKey InChI 1.03 FAPGNOPTOGGBFK-BWEDKLARSA-N
SMILES_CANONICAL CACTVS 3.370 CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](C)O
SMILES CACTVS 3.370 CC(C)C[CH](NC(C)=O)C(=O)N[CH](C)C(=O)N[CH](C)C(=O)N[CH](C[CH]1CCNC1=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](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C)O
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC1CCNC1=O)C(C)O)NC(=O)C
Chemical Database Mapping
Database Reference ID
PubChem 70698670
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