Structural Complex
Chemical ID: 7AW
IUPAC Name: N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNC(=O)NCc1cscn1)N[C@H](CCCNC(=O)OCc1cncs1)Cc1ccccc1
InChI: InChI=1S/C23H28N6O4S2/c30-21(12-27-22(31)26-10-19-14-34-16-28-19)29-18(9-17-5-2-1-3-6-17)7-4-8-25-23(32)33-13-20-11-24-15-35-20/h1-3,5-6,11,14-16,18H,4,7-10,12-13H2,(H,25,32)(H,29,30)(H2,26,27,31)/t18-/m1/s1
InChI Key: QPLJUYVRKOXMHS-GOSISDBHSA-N
Physiochemical Descriptor:
Formula: C33 H48 N6 O4 S2
Molecular weight: 656.902
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 3
Rotatable Bonds: 23
Heavy Atoms: 45
Systematic name
Program Version Descriptor
ACDLabs 12.01 N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide
OpenEye OEToolkits 1.7.6 1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-8-phenyl-octan-4-yl]carbamate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(OCc1scnc1)NC(CCC)CCC(NC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C)C(C)C)Cc3ccccc3
InChI InChI 1.03 InChI=1S/C33H48N6O4S2/c1-7-11-25(37-33(42)43-19-28-17-34-21-45-28)14-15-26(16-24-12-9-8-10-13-24)35-30(40)29(22(2)3)38-32(41)39(6)18-27-20-44-31(36-27)23(4)5/h8-10,12-13,17,20-23,25-26,29H,7,11,14-16,18-19H2,1-6H3,(H,35,40)(H,37,42)(H,38,41)/t25-,26+,29-/m0/s1
InChIKey InChI 1.03 SMWGYCRIYRMWHW-HFASVGIHSA-N
SMILES_CANONICAL CACTVS 3.370 CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc2csc(n2)C(C)C)C(C)C)NC(=O)OCc3scnc3
SMILES CACTVS 3.370 CCC[CH](CC[CH](Cc1ccccc1)NC(=O)[CH](NC(=O)N(C)Cc2csc(n2)C(C)C)C(C)C)NC(=O)OCc3scnc3
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc2csc(n2)C(C)C)NC(=O)OCc3cncs3
SMILES OpenEye OEToolkits 1.7.6 CCCC(CCC(Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)N(C)Cc2csc(n2)C(C)C)NC(=O)OCc3cncs3
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL3114717
PubChem 59721405
SureChEMBL 2760165
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