A1C23
Summary
| Name: | (4P,4'P)-5,5'-[(1E,30E)-3,29-dioxo-7,10,13,16,19,22,25-heptaoxa-4,28-diazahentriaconta-1,30-diene-1,31-diyl]bis{N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxamide} |
| Formula: | C62 H66 Cl4 F4 N8 O13 |
| Formal charge: | 0 |
| Formula weight: | 1349.039 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4P,4'P)-5,5'-[(1E,30E)-3,29-dioxo-7,10,13,16,19,22,25-heptaoxa-4,28-diazahentriaconta-1,30-diene-1,31-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-[[(~{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]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)NCCOCCOCCOCCOCCOCCOCCOCCNC(=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/C62H66Cl4F4N8O13/c63-39-3-5-41(49(69)31-39)59-43(61(83)77-53(33-55(71)79)37-1-7-47(67)45(65)29-37)35-75-51(59)9-11-57(81)73-13-15-85-17-19-87-21-23-89-25-27-91-28-26-90-24-22-88-20-18-86-16-14-74-58(82)12-10-52-60(42-6-4-40(64)32-50(42)70)44(36-76-52)62(84)78-54(34-56(72)80)38-2-8-48(68)46(66)30-38/h1-12,29-32,35-36,53-54,75-76H,13-28,33-34H2,(H2,71,79)(H2,72,80)(H,73,81)(H,74,82)(H,77,83)(H,78,84)/b11-9+,12-10+/t53-,54-/m0/s1 |
| InChIKey | InChI | 1.06 | MTJAFFYIGVTTNU-QXWXKKQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)C[C@H](NC(=O)c1c[nH]c(\C=C\C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=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)NCCOCCOCCOCCOCCOCCOCCOCCNC(=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)NCCOCCOCCOCCOCCOCCOCCOCCNC(=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)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C=Cc4c(c(c[nH]4)C(=O)NC(CC(=O)N)c5ccc(c(c5)Cl)F)c6ccc(cc6F)Cl)Cl)F |
