A1C25
Summary
| Name: | (4P,4'P)-5,5'-[(1E,33E)-3,32-dioxo-7,10,13,16,19,22,25,28-octaoxa-4,31-diazatetratriaconta-1,33-diene-1,34-diyl]bis{N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxamide} |
| Formula: | C64 H70 Cl4 F4 N8 O14 |
| Formal charge: | 0 |
| Formula weight: | 1393.091 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4P,4'P)-5,5'-[(1E,33E)-3,32-dioxo-7,10,13,16,19,22,25,28-octaoxa-4,31-diazatetratriaconta-1,33-diene-1,34-diyl]bis{N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxamide} |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[(1~{S})-3-azanyl-1-(3-chloranyl-4-fluoranyl-phenyl)-3-oxidanylidene-propyl]-5-[(~{E})-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(~{E})-3-[4-[[(1~{S})-3-azanyl-1-(3-chloranyl-4-fluoranyl-phenyl)-3-oxidanylidene-propyl]carbamoyl]-3-(4-chloranyl-2-fluoranyl-phenyl)-1~{H}-pyrrol-2-yl]prop-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-prop-1-enyl]-4-(4-chloranyl-2-fluoranyl-phenyl)-1~{H}-pyrrole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Fc1ccc(cc1Cl)C(CC(N)=O)NC(=O)c1c[NH]c(/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c2[NH]cc(C(=O)NC(CC(N)=O)c3ccc(F)c(Cl)c3)c2c2ccc(Cl)cc2F)c1c1ccc(Cl)cc1F |
| InChI | InChI | 1.06 | InChI=1S/C64H70Cl4F4N8O14/c65-41-3-5-43(51(71)33-41)61-45(63(85)79-55(35-57(73)81)39-1-7-49(69)47(67)31-39)37-77-53(61)9-11-59(83)75-13-15-87-17-19-89-21-23-91-25-27-93-29-30-94-28-26-92-24-22-90-20-18-88-16-14-76-60(84)12-10-54-62(44-6-4-42(66)34-52(44)72)46(38-78-54)64(86)80-56(36-58(74)82)40-2-8-50(70)48(68)32-40/h1-12,31-34,37-38,55-56,77-78H,13-30,35-36H2,(H2,73,81)(H2,74,82)(H,75,83)(H,76,84)(H,79,85)(H,80,86)/b11-9+,12-10+/t55-,56-/m0/s1 |
| InChIKey | InChI | 1.06 | QYAOAWAAGDDKLE-HSHZMKAOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)C[C@H](NC(=O)c1c[nH]c(/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c2[nH]cc(C(=O)N[C@@H](CC(N)=O)c3ccc(F)c(Cl)c3)c2c4ccc(Cl)cc4F)c1c5ccc(Cl)cc5F)c6ccc(F)c(Cl)c6 |
| SMILES | CACTVS | 3.385 | NC(=O)C[CH](NC(=O)c1c[nH]c(C=CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C=Cc2[nH]cc(C(=O)N[CH](CC(N)=O)c3ccc(F)c(Cl)c3)c2c4ccc(Cl)cc4F)c1c5ccc(Cl)cc5F)c6ccc(F)c(Cl)c6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c(cc(c(c1)F)Cl)[C@@H](NC(=O)c2c(c([nH]c2)/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c3[nH]cc(c3c4c(cc(cc4)Cl)F)C(=O)N[C@H](c5cc(c(cc5)F)Cl)CC(=O)N)c6c(cc(cc6)Cl)F)CC(=O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)C=CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C=Cc4c(c(c[nH]4)C(=O)NC(CC(=O)N)c5ccc(c(c5)Cl)F)c6ccc(cc6F)Cl)Cl)F |
