UB0
Summary
| Name: | (5P)-3-(carboxymethoxy)-4-chloro-5-(3-{[(4S)-1-({3-[2-(4-{3-[(3R)-2,6-dioxopiperidin-3-yl]-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl}piperidin-1-yl)acetamido]phenyl}methanesulfonyl)-2,2-dimethylpiperidin-4-yl]amino}phenyl)thiophene-2-carboxylic acid |
| Formula: | C46 H49 Cl N6 O12 S2 |
| Formal charge: | 0 |
| Formula weight: | 977.497 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5P)-3-(carboxymethoxy)-4-chloro-5-(3-{[(4S)-1-({3-[2-(4-{3-[(3R)-2,6-dioxopiperidin-3-yl]-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl}piperidin-1-yl)acetamido]phenyl}methanesulfonyl)-2,2-dimethylpiperidin-4-yl]amino}phenyl)thiophene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 5-[3-[[(4~{S})-1-[[3-[2-[4-[3-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-oxidanylidene-1,3-benzoxazol-6-yl]piperidin-1-yl]ethanoylamino]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(cc2OC1=O)C1CCN(CC1)CC(=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/C46H49ClN6O12S2/c1-46(2)22-32(48-31-8-4-6-29(20-31)41-39(47)40(64-24-38(56)57)42(66-41)44(59)60)15-18-52(46)67(62,63)25-26-5-3-7-30(19-26)49-37(55)23-51-16-13-27(14-17-51)28-9-10-33-35(21-28)65-45(61)53(33)34-11-12-36(54)50-43(34)58/h3-10,19-21,27,32,34,48H,11-18,22-25H2,1-2H3,(H,49,55)(H,56,57)(H,59,60)(H,50,54,58)/t32-,34+/m0/s1 |
| InChIKey | InChI | 1.06 | XIVCTXQEWAGEQY-UZNNEEJFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)C[C@H](CCN1[S](=O)(=O)Cc2cccc(NC(=O)CN3CCC(CC3)c4ccc5N([C@@H]6CCC(=O)NC6=O)C(=O)Oc5c4)c2)Nc7cccc(c7)c8sc(C(O)=O)c(OCC(O)=O)c8Cl |
| SMILES | CACTVS | 3.385 | CC1(C)C[CH](CCN1[S](=O)(=O)Cc2cccc(NC(=O)CN3CCC(CC3)c4ccc5N([CH]6CCC(=O)NC6=O)C(=O)Oc5c4)c2)Nc7cccc(c7)c8sc(C(O)=O)c(OCC(O)=O)c8Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(C[C@H](CCN1S(=O)(=O)Cc2cccc(c2)NC(=O)CN3CCC(CC3)c4ccc5c(c4)OC(=O)N5[C@@H]6CCC(=O)NC6=O)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)CN3CCC(CC3)c4ccc5c(c4)OC(=O)N5C6CCC(=O)NC6=O)Nc7cccc(c7)c8c(c(c(s8)C(=O)O)OCC(=O)O)Cl)C |
