WO8
Summary
| Name: | (5P)-3-(carboxymethoxy)-4-chloro-5-(3-{[(4S)-1-({3-[(4-{1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}piperidine-1-carbonyl)amino]phenyl}methanesulfonyl)-2,2-dimethylpiperidin-4-yl]amino}phenyl)thiophene-2-carboxylic acid |
| Formula: | C46 H50 Cl N7 O11 S2 |
| Formal charge: | 0 |
| Formula weight: | 976.512 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5P)-3-(carboxymethoxy)-4-chloro-5-(3-{[(4S)-1-({3-[(4-{1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}piperidine-1-carbonyl)amino]phenyl}methanesulfonyl)-2,2-dimethylpiperidin-4-yl]amino}phenyl)thiophene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 5-[3-[[(4~{S})-1-[[3-[[4-[1-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-3-methyl-2-oxidanylidene-benzimidazol-5-yl]piperidin-1-yl]carbonylamino]phenyl]methylsulfonyl]-2,2-dimethyl-piperidin-4-yl]amino]phenyl]-4-chloranyl-3-(2-hydroxy-2-oxoethyloxy)thiophene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(=O)CCC1N1c2ccc(cc2N(C)C1=O)C1CCN(CC1)C(=O)Nc1cccc(c1)CS(=O)(=O)N1CCC(CC1(C)C)Nc1cccc(c1)c1sc(c(OCC(=O)O)c1Cl)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C46H50ClN7O11S2/c1-46(2)23-32(48-31-9-5-7-29(21-31)40-38(47)39(65-24-37(56)57)41(66-40)43(59)60)16-19-53(46)67(63,64)25-26-6-4-8-30(20-26)49-44(61)52-17-14-27(15-18-52)28-10-11-33-35(22-28)51(3)45(62)54(33)34-12-13-36(55)50-42(34)58/h4-11,20-22,27,32,34,48H,12-19,23-25H2,1-3H3,(H,49,61)(H,56,57)(H,59,60)(H,50,55,58)/t32-,34+/m0/s1 |
| InChIKey | InChI | 1.06 | IBRISDNPWJIHLN-UZNNEEJFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N([C@@H]2CCC(=O)NC2=O)c3ccc(cc13)C4CCN(CC4)C(=O)Nc5cccc(C[S](=O)(=O)N6CC[C@@H](CC6(C)C)Nc7cccc(c7)c8sc(C(O)=O)c(OCC(O)=O)c8Cl)c5 |
| SMILES | CACTVS | 3.385 | CN1C(=O)N([CH]2CCC(=O)NC2=O)c3ccc(cc13)C4CCN(CC4)C(=O)Nc5cccc(C[S](=O)(=O)N6CC[CH](CC6(C)C)Nc7cccc(c7)c8sc(C(O)=O)c(OCC(O)=O)c8Cl)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(C[C@H](CCN1S(=O)(=O)Cc2cccc(c2)NC(=O)N3CCC(CC3)c4ccc5c(c4)N(C(=O)N5[C@@H]6CCC(=O)NC6=O)C)Nc7cccc(c7)c8c(c(c(s8)C(=O)O)OCC(=O)O)Cl)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CC(CCN1S(=O)(=O)Cc2cccc(c2)NC(=O)N3CCC(CC3)c4ccc5c(c4)N(C(=O)N5C6CCC(=O)NC6=O)C)Nc7cccc(c7)c8c(c(c(s8)C(=O)O)OCC(=O)O)Cl)C |
