A1BZX
Summary
| Name: | (4P)-3-{[3-({N-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-beta-alanyl}amino)propyl]amino}-4-(1H-pyrazol-5-yl)benzoic acid |
| Formula: | C29 H30 Cl N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 532.033 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4P)-3-{[3-({N-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-beta-alanyl}amino)propyl]amino}-4-(1H-pyrazol-5-yl)benzoic acid |
| OpenEye OEToolkits | 3.1.0.0 | 3-[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanoylamino]propylamino]-4-(1~{H}-pyrazol-5-yl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1cc(ccc1c1ccccc1)CNCCC(=O)NCCCNc1cc(ccc1c1ccn[NH]1)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C29H30ClN5O3/c30-25-17-20(7-9-23(25)21-5-2-1-3-6-21)19-31-15-12-28(36)33-14-4-13-32-27-18-22(29(37)38)8-10-24(27)26-11-16-34-35-26/h1-3,5-11,16-18,31-32H,4,12-15,19H2,(H,33,36)(H,34,35)(H,37,38) |
| InChIKey | InChI | 1.06 | DUVGMFBRKHKMJP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(c(NCCCNC(=O)CCNCc2ccc(c(Cl)c2)c3ccccc3)c1)c4[nH]ncc4 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc(c(NCCCNC(=O)CCNCc2ccc(c(Cl)c2)c3ccccc3)c1)c4[nH]ncc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCCNc3cc(ccc3c4ccn[nH]4)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCCNc3cc(ccc3c4ccn[nH]4)C(=O)O |
