4F5

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Summary

Name:N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide
Formula:C26 H28 N6 O3 S
Formal charge:0
Molecular weight:504.604 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide
OpenEye OEToolkits1.9.2(2R)-2-[(4-acetamidophenyl)-[2-(benzotriazol-1-yl)ethanoyl]amino]-N-tert-butyl-2-thiophen-3-yl-ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(Nc4ccc(N(C(c1cscc1)C(NC(C)(C)C)=O)C(=O)Cn2nnc3c2cccc3)cc4)=O
InChIInChI1.03InChI=1S/C26H28N6O3S/c1-17(33)27-19-9-11-20(12-10-19)32(23(34)15-31-22-8-6-5-7-21(22)29-30-31)24(18-13-14-36-16-18)25(35)28-26(2,3)4/h5-14,16,24H,15H2,1-4H3,(H,27,33)(H,28,35)/t24-/m1/s1
InChIKeyInChI1.03PJMHAMNPKRDQBR-XMMPIXPASA-N
SMILES_CANONICALCACTVS3.385CC(=O)Nc1ccc(cc1)N([C@@H](C(=O)NC(C)(C)C)c2cscc2)C(=O)Cn3nnc4ccccc34
SMILESCACTVS3.385CC(=O)Nc1ccc(cc1)N([CH](C(=O)NC(C)(C)C)c2cscc2)C(=O)Cn3nnc4ccccc34
SMILES_CANONICALOpenEye OEToolkits1.9.2CC(=O)Nc1ccc(cc1)N([C@H](c2ccsc2)C(=O)NC(C)(C)C)C(=O)Cn3c4ccccc4nn3
SMILESOpenEye OEToolkits1.9.2CC(=O)Nc1ccc(cc1)N(C(c2ccsc2)C(=O)NC(C)(C)C)C(=O)Cn3c4ccccc4nn3
170172
PDB entries from 2020-10-21