A1C26
Summary
| Name: | (4P,4'P)-5,5'-[(1E,36E)-3,35-dioxo-7,10,13,16,19,22,25,28,31-nonaoxa-4,34-diazaheptatriaconta-1,36-diene-1,37-diyl]bis{N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxamide} |
| Formula: | C66 H74 Cl4 F4 N8 O15 |
| Formal charge: | 0 |
| Formula weight: | 1437.144 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4P,4'P)-5,5'-[(1E,36E)-3,35-dioxo-7,10,13,16,19,22,25,28,31-nonaoxa-4,34-diazaheptatriaconta-1,36-diene-1,37-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-[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]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)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=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/C66H74Cl4F4N8O15/c67-43-3-5-45(53(73)35-43)63-47(65(87)81-57(37-59(75)83)41-1-7-51(71)49(69)33-41)39-79-55(63)9-11-61(85)77-13-15-89-17-19-91-21-23-93-25-27-95-29-31-97-32-30-96-28-26-94-24-22-92-20-18-90-16-14-78-62(86)12-10-56-64(46-6-4-44(68)36-54(46)74)48(40-80-56)66(88)82-58(38-60(76)84)42-2-8-52(72)50(70)34-42/h1-12,33-36,39-40,57-58,79-80H,13-32,37-38H2,(H2,75,83)(H2,76,84)(H,77,85)(H,78,86)(H,81,87)(H,82,88)/b11-9+,12-10+/t57-,58-/m0/s1 |
| InChIKey | InChI | 1.06 | RFKBBURQJLHJKG-VLMGOEMLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)C[C@H](NC(=O)c1c[nH]c(/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=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)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=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)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=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)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C=Cc4c(c(c[nH]4)C(=O)NC(CC(=O)N)c5ccc(c(c5)Cl)F)c6ccc(cc6F)Cl)Cl)F |
