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055

Summary
Name:(2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid
Formula:C27 H22 Cl N3 O4
Formal charge:0
Formula weight:487.934 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid
OpenEye OEToolkits1.5.0(2S)-2-[[3-[(2-chloro-6-methyl-phenyl)carbamoylamino]naphthalen-2-yl]carbonylamino]-2-phenyl-ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc4cccc(c4NC(=O)Nc3cc1ccccc1cc3C(=O)NC(c2ccccc2)C(=O)O)C
SMILES_CANONICALCACTVS3.341Cc1cccc(Cl)c1NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(O)=O)c4ccccc4
SMILESCACTVS3.341Cc1cccc(Cl)c1NC(=O)Nc2cc3ccccc3cc2C(=O)N[CH](C(O)=O)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1cccc(c1NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](c4ccccc4)C(=O)O)Cl
SMILESOpenEye OEToolkits1.5.0Cc1cccc(c1NC(=O)Nc2cc3ccccc3cc2C(=O)NC(c4ccccc4)C(=O)O)Cl
InChIInChI1.03InChI=1S/C27H22ClN3O4/c1-16-8-7-13-21(28)23(16)31-27(35)29-22-15-19-12-6-5-11-18(19)14-20(22)25(32)30-24(26(33)34)17-9-3-2-4-10-17/h2-15,24H,1H3,(H,30,32)(H,33,34)(H2,29,31,35)/t24-/m0/s1
InChIKeyInChI1.03KRIVDSIBMDCVLL-DEOSSOPVSA-N

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PDB entries from 2024-09-18

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