A1CI0
Summary
| Name: | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(3-methoxypropyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide |
| Formula: | C27 H26 Cl2 F2 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 579.423 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(3-methoxypropyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[(1~{S})-3-azanyl-1-(3-chloranyl-4-fluoranyl-phenyl)-3-oxidanylidene-propyl]-4-(4-chloranyl-2-fluoranyl-phenyl)-5-[(~{E})-3-(3-methoxypropylamino)-3-oxidanylidene-prop-1-enyl]-1~{H}-pyrrole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(NC(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[NH]c(/C=C/C(=O)NCCCOC)c1c1ccc(Cl)cc1F |
| InChI | InChI | 1.06 | InChI=1S/C27H26Cl2F2N4O4/c1-39-10-2-9-33-25(37)8-7-22-26(17-5-4-16(28)12-21(17)31)18(14-34-22)27(38)35-23(13-24(32)36)15-3-6-20(30)19(29)11-15/h3-8,11-12,14,23,34H,2,9-10,13H2,1H3,(H2,32,36)(H,33,37)(H,35,38)/b8-7+/t23-/m0/s1 |
| InChIKey | InChI | 1.06 | LYOVEJQNXMPQIE-MNQSQUENSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCCNC(=O)/C=C/c1[nH]cc(C(=O)N[C@@H](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F |
| SMILES | CACTVS | 3.385 | COCCCNC(=O)C=Cc1[nH]cc(C(=O)N[CH](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COCCCNC(=O)/C=C/c1c(c(c[nH]1)C(=O)N[C@@H](CC(=O)N)c2ccc(c(c2)Cl)F)c3ccc(cc3F)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COCCCNC(=O)C=Cc1c(c(c[nH]1)C(=O)NC(CC(=O)N)c2ccc(c(c2)Cl)F)c3ccc(cc3F)Cl |
