Structural Complex
Chemical ID: Z9Z
IUPAC Name: pyridin-3-ylmethyl [(2R,5S)-5-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate
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)OCc1cccnc1)Cc1ccccc1
InChI: InChI=1S/C32H36N6O4S/c39-30(20-35-31(40)34-19-29-22-43-23-36-29)37-27(16-24-8-3-1-4-9-24)13-14-28(17-25-10-5-2-6-11-25)38-32(41)42-21-26-12-7-15-33-18-26/h1-12,15,18,22-23,27-28H,13-14,16-17,19-21H2,(H,37,39)(H,38,41)(H2,34,35,40)/t27-,28+/m0/s1
InChI Key: MHJDBQAZHAOGFH-WUFINQPMSA-N
Physiochemical Descriptor:
Formula: C39 H50 N6 O4 S
Molecular weight: 698.917
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 3
Rotatable Bonds: 22
Heavy Atoms: 50
Systematic name
Program Version Descriptor
ACDLabs 12.01 pyridin-3-ylmethyl [(2R,5S)-5-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate
OpenEye OEToolkits 1.7.6 pyridin-3-ylmethyl N-[(2R,5S)-5-[[(2R)-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(OCc1cccnc1)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/C39H50N6O4S/c1-27(2)35(44-38(47)45(5)24-34-26-50-37(42-34)28(3)4)36(46)41-32(21-29-13-8-6-9-14-29)18-19-33(22-30-15-10-7-11-16-30)43-39(48)49-25-31-17-12-20-40-23-31/h6-17,20,23,26-28,32-33,35H,18-19,21-22,24-25H2,1-5H3,(H,41,46)(H,43,48)(H,44,47)/t32-,33+,35+/m0/s1
InChIKey InChI 1.03 DXYIYKUZINROPB-VUHKNJSWSA-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)OCc3cccnc3)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)OCc3cccnc3)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)OCc3cccnc3)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)OCc3cccnc3)Cc4ccccc4
Chemical Database Mapping
Database Reference ID
PubChem 71304798
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