Structural Complex
Chemical ID: 8AW
IUPAC Name: 1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@H](CCCCc1ccccc1)Cc1ccccc1)OCc1cncs1
InChI: InChI=1S/C23H26N2O2S/c26-23(27-17-22-16-24-18-28-22)25-21(15-20-12-5-2-6-13-20)14-8-7-11-19-9-3-1-4-10-19/h1-6,9-10,12-13,16,18,21H,7-8,11,14-15,17H2,(H,25,26)/t21-/m1/s1
InChI Key: GCSBBBMXWGEKQI-OAQYLSRUSA-N
Physiochemical Descriptor:
Formula: C28 H35 N3 O3 S
Molecular weight: 493.661
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 15
Heavy Atoms: 35
Systematic name
Program Version Descriptor
ACDLabs 12.01 1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate
OpenEye OEToolkits 1.7.6 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-methylbutanoyl]amino]-1,6-diphenyl-hexan-2-yl]carbamate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(OCc1scnc1)NC(Cc2ccccc2)CCC(NC(=O)C(C)CC)Cc3ccccc3
InChI InChI 1.03 InChI=1S/C28H35N3O3S/c1-3-21(2)27(32)30-24(16-22-10-6-4-7-11-22)14-15-25(17-23-12-8-5-9-13-23)31-28(33)34-19-26-18-29-20-35-26/h4-13,18,20-21,24-25H,3,14-17,19H2,1-2H3,(H,30,32)(H,31,33)/t21-,24+,25+/m0/s1
InChIKey InChI 1.03 BKYKAZAUMANNMI-FTBPSBKWSA-N
SMILES_CANONICAL CACTVS 3.370 CC[C@H](C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc2scnc2)Cc3ccccc3
SMILES CACTVS 3.370 CC[CH](C)C(=O)N[CH](CC[CH](Cc1ccccc1)NC(=O)OCc2scnc2)Cc3ccccc3
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 CC[C@H](C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc2cncs2)Cc3ccccc3
SMILES OpenEye OEToolkits 1.7.6 CCC(C)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc2cncs2)Cc3ccccc3
Chemical Database Mapping
Database Reference ID
PubChem 57405187
SureChEMBL 10085828
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