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A1B86

Summary
Name:benzyl [3-({4-[(1R)-1-aminoethyl]phenyl}carbamoyl)-5-chlorophenyl]carbamate
Formula:C23 H22 Cl N3 O3
Formal charge:0
Formula weight:423.892 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52benzyl [3-({4-[(1R)-1-aminoethyl]phenyl}carbamoyl)-5-chlorophenyl]carbamate
OpenEye OEToolkits3.1.0.0(phenylmethyl) ~{N}-[3-[[4-[(1~{R})-1-azanylethyl]phenyl]carbamoyl]-5-chloranyl-phenyl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Clc1cc(cc(NC(=O)OCc2ccccc2)c1)C(=O)Nc1ccc(cc1)C(C)N
InChIInChI1.06InChI=1S/C23H22ClN3O3/c1-15(25)17-7-9-20(10-8-17)26-22(28)18-11-19(24)13-21(12-18)27-23(29)30-14-16-5-3-2-4-6-16/h2-13,15H,14,25H2,1H3,(H,26,28)(H,27,29)/t15-/m1/s1
InChIKeyInChI1.06APASUVIWXFRLJS-OAHLLOKOSA-N
SMILES_CANONICALCACTVS3.385C[C@@H](N)c1ccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc1
SMILESCACTVS3.385C[CH](N)c1ccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc1
SMILES_CANONICALOpenEye OEToolkits3.1.0.0C[C@H](c1ccc(cc1)NC(=O)c2cc(cc(c2)Cl)NC(=O)OCc3ccccc3)N
SMILESOpenEye OEToolkits3.1.0.0CC(c1ccc(cc1)NC(=O)c2cc(cc(c2)Cl)NC(=O)OCc3ccccc3)N

236963

PDB entries from 2025-06-04

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