A1C27
Summary
| Name: | (4P,4'P)-5,5'-[(1E,42E)-3,41-dioxo-7,10,13,16,19,22,25,28,31,34,37-undecaoxa-4,40-diazatritetraconta-1,42-diene-1,43-diyl]bis{N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxamide} |
| Formula: | C70 H82 Cl4 F4 N8 O17 |
| Formal charge: | 0 |
| Formula weight: | 1525.249 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4P,4'P)-5,5'-[(1E,42E)-3,41-dioxo-7,10,13,16,19,22,25,28,31,34,37-undecaoxa-4,40-diazatritetraconta-1,42-diene-1,43-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-[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]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 | Clc1ccc(c(F)c1)c1c(c[NH]c1/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c1[NH]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F)C(=O)NC(CC(=O)N)c1cc(Cl)c(F)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C70H82Cl4F4N8O17/c71-47-3-5-49(57(77)39-47)67-51(69(91)85-61(41-63(79)87)45-1-7-55(75)53(73)37-45)43-83-59(67)9-11-65(89)81-13-15-93-17-19-95-21-23-97-25-27-99-29-31-101-33-35-103-36-34-102-32-30-100-28-26-98-24-22-96-20-18-94-16-14-82-66(90)12-10-60-68(50-6-4-48(72)40-58(50)78)52(44-84-60)70(92)86-62(42-64(80)88)46-2-8-56(76)54(74)38-46/h1-12,37-40,43-44,61-62,83-84H,13-36,41-42H2,(H2,79,87)(H2,80,88)(H,81,89)(H,82,90)(H,85,91)(H,86,92)/b11-9+,12-10+/t61-,62-/m0/s1 |
| InChIKey | InChI | 1.06 | BYXGLKFFBWFUHY-MWBCQRKJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)C[C@H](NC(=O)c1c[nH]c(/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=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)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=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)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=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)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C=Cc4c(c(c[nH]4)C(=O)NC(CC(=O)N)c5ccc(c(c5)Cl)F)c6ccc(cc6F)Cl)Cl)F |
