Structural Complex
Chemical ID: Z8Z
IUPAC Name: N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNC(=O)NCc1cscn1)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cnco1)Cc1ccccc1
InChI: InChI=1S/C30H34N6O5S/c37-28(17-33-29(38)32-15-26-19-42-21-34-26)35-24(13-22-7-3-1-4-8-22)11-12-25(14-23-9-5-2-6-10-23)36-30(39)40-18-27-16-31-20-41-27/h1-10,16,19-21,24-25H,11-15,17-18H2,(H,35,37)(H,36,39)(H2,32,33,38)/t24-,25-/m1/s1
InChI Key: OKYLJICUNZRYJG-JWQCQUIFSA-N
Physiochemical Descriptor:
Formula: C37 H48 N6 O5 S
Molecular weight: 688.879
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 3
Rotatable Bonds: 22
Heavy Atoms: 49
Systematic name
Program Version Descriptor
ACDLabs 12.01 N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide
OpenEye OEToolkits 1.7.6 1,3-oxazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-hexan-2-yl]carbamate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(OCc1ocnc1)NC(Cc2ccccc2)CCC(NC(=O)C(NC(=O)N(Cc3nc(sc3)C(C)C)C)C(C)C)Cc4ccccc4
InChI InChI 1.03 InChI=1S/C37H48N6O5S/c1-25(2)33(42-36(45)43(5)21-31-23-49-35(40-31)26(3)4)34(44)39-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)41-37(46)47-22-32-20-38-24-48-32/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)/t29-,30-,33+/m1/s1
InChIKey InChI 1.03 ZBUUPRZMJYAPQF-QSCLJHCWSA-N
SMILES_CANONICAL CACTVS 3.370 CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc3ocnc3)Cc4ccccc4
SMILES CACTVS 3.370 CC(C)[CH](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[CH](CC[CH](Cc2ccccc2)NC(=O)OCc3ocnc3)Cc4ccccc4
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc3cnco3)Cc4ccccc4
SMILES OpenEye OEToolkits 1.7.6 CC(C)c1nc(cs1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc3cnco3)Cc4ccccc4
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL2347184
PubChem 57415261
SureChEMBL 10129140
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