RN3
Summary
| Name: | methyl {(6S)-4-(4-chlorophenyl)-2-[(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)carbamoyl]-3,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl}acetate |
| Formula: | C43 H45 Cl N8 O9 S |
| Formal charge: | 0 |
| Formula weight: | 885.384 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl {(6S)-4-(4-chlorophenyl)-2-[(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)carbamoyl]-3,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl}acetate |
| OpenEye OEToolkits | 2.0.6 | methyl 2-[(9~{S})-4-[8-[2-[2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethanoylamino]octylcarbamoyl]-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n6c(C)n7c4c(c(c(C(=O)NCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C2=O)C3C(=O)NC(CC3)=O)s4)C)C(c5ccc(cc5)Cl)=NC(c7n6)CC(OC)=O |
| InChI | InChI | 1.03 | InChI=1S/C43H45ClN8O9S/c1-23-34-36(25-13-15-26(44)16-14-25)47-28(21-33(55)60-3)38-50-49-24(2)51(38)43(34)62-37(23)40(57)46-20-9-7-5-4-6-8-19-45-32(54)22-61-30-12-10-11-27-35(30)42(59)52(41(27)58)29-17-18-31(53)48-39(29)56/h10-16,28-29H,4-9,17-22H2,1-3H3,(H,45,54)(H,46,57)(H,48,53,56)/t28-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | ZIHIUFZFPMILIG-VMPREFPWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(sc3n4c(C)nnc14)C(=O)NCCCCCCCCNC(=O)COc5cccc6C(=O)N([C@H]7CCC(=O)NC7=O)C(=O)c56 |
| SMILES | CACTVS | 3.385 | COC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3c(C)c(sc3n4c(C)nnc14)C(=O)NCCCCCCCCNC(=O)COc5cccc6C(=O)N([CH]7CCC(=O)NC7=O)C(=O)c56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c2c(sc1C(=O)NCCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C4=O)[C@H]5CCC(=O)NC5=O)-n6c(nnc6[C@@H](N=C2c7ccc(cc7)Cl)CC(=O)OC)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c2c(sc1C(=O)NCCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C4=O)C5CCC(=O)NC5=O)-n6c(nnc6C(N=C2c7ccc(cc7)Cl)CC(=O)OC)C |
