A1D9A
Summary
| Name: | (2~{S})-5-[bis(azanyl)methylideneamino]-2-[[5-[bis(4-chlorophenyl)methyl]-3-methyl-thiophen-2-yl]carbonylamino]pentanoic acid |
| Synonyms: | JR14a |
| Formula: | C25 H26 Cl2 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 533.47 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-5-[bis(azanyl)methylideneamino]-2-[[5-[bis(4-chlorophenyl)methyl]-3-methyl-thiophen-2-yl]carbonylamino]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H26Cl2N4O3S/c1-14-13-20(21(15-4-8-17(26)9-5-15)16-6-10-18(27)11-7-16)35-22(14)23(32)31-19(24(33)34)3-2-12-30-25(28)29/h4-11,13,19,21H,2-3,12H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/t19-/m0/s1 |
| InChIKey | InChI | 1.06 | OHRIKWUZKGNQKQ-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(sc1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)C(c2ccc(Cl)cc2)c3ccc(Cl)cc3 |
| SMILES | CACTVS | 3.385 | Cc1cc(sc1C(=O)N[CH](CCCN=C(N)N)C(O)=O)C(c2ccc(Cl)cc2)c3ccc(Cl)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(sc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(c2ccc(cc2)Cl)c3ccc(cc3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(sc1C(=O)NC(CCCN=C(N)N)C(=O)O)C(c2ccc(cc2)Cl)c3ccc(cc3)Cl |
