Structural Complex
Chemical ID: 54S
IUPAC Name: N-[(2-chlorobiphenyl-4-yl)methyl]-beta-alanyl-N-(3-carboxyphenyl)-beta-alaninamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCNCc1ccc(-c2ccccc2)cc1)NCCC(=O)Nc1ccccc1
InChI: InChI=1S/C25H27N3O2/c29-24(27-18-16-25(30)28-23-9-5-2-6-10-23)15-17-26-19-20-11-13-22(14-12-20)21-7-3-1-4-8-21/h1-14,26H,15-19H2,(H,27,29)(H,28,30)
InChI Key: MJQUADPTSMOKLL-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C26 H26 Cl N3 O4
Molecular weight: 479.955
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 4
Rotatable Bonds: 11
Heavy Atoms: 34
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-[(2-chlorobiphenyl-4-yl)methyl]-beta-alanyl-N-(3-carboxyphenyl)-beta-alaninamide
OpenEye OEToolkits 1.9.2 3-[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanoylamino]propanoylamino]benzoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 C(CC(NCCC(Nc1cc(ccc1)C(O)=O)=O)=O)NCc2ccc(c(c2)Cl)c3ccccc3
InChI InChI 1.03 InChI=1S/C26H26ClN3O4/c27-23-15-18(9-10-22(23)19-5-2-1-3-6-19)17-28-13-11-24(31)29-14-12-25(32)30-21-8-4-7-20(16-21)26(33)34/h1-10,15-16,28H,11-14,17H2,(H,29,31)(H,30,32)(H,33,34)
InChIKey InChI 1.03 NZDQDPKZQDWCOF-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)c1cccc(NC(=O)CCNC(=O)CCNCc2ccc(c(Cl)c2)c3ccccc3)c1
SMILES CACTVS 3.385 OC(=O)c1cccc(NC(=O)CCNC(=O)CCNCc2ccc(c(Cl)c2)c3ccccc3)c1
SMILES_CANONICAL OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCC(=O)Nc3cccc(c3)C(=O)O
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCC(=O)Nc3cccc(c3)C(=O)O
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL4070389
PubChem 121232389
SureChEMBL 30270501
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