BYI
Summary
| Name: | 2,4-bis(3-methoxy-4-thiophen-2-ylcarbonyloxy-phenyl)-1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbonylamino]cyclobutane-1,3-dicarboxylic acid |
| Formula: | C54 H52 N4 O16 S2 |
| Formal charge: | 0 |
| Formula weight: | 1077.138 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2,4-bis(3-methoxy-4-thiophen-2-ylcarbonyloxy-phenyl)-1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbonylamino]cyclobutane-1,3-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C54H52N4O16S2/c1-51(2,3)73-49(67)55-33-19-13-29(14-20-33)43(59)57-53(47(63)64)41(31-17-23-35(37(27-31)69-7)71-45(61)39-11-9-25-75-39)54(48(65)66,58-44(60)30-15-21-34(22-16-30)56-50(68)74-52(4,5)6)42(53)32-18-24-36(38(28-32)70-8)72-46(62)40-12-10-26-76-40/h9-28,41-42H,1-8H3,(H,55,67)(H,56,68)(H,57,59)(H,58,60)(H,63,64)(H,65,66)/t41-,42+,53+,54- |
| InChIKey | InChI | 1.03 | JSLFGFBQFKCNSQ-NHONBVHKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccc1OC(=O)c2sccc2)[C@@H]3[C@](NC(=O)c4ccc(NC(=O)OC(C)(C)C)cc4)([C@H](c5ccc(OC(=O)c6sccc6)c(OC)c5)[C@@]3(NC(=O)c7ccc(NC(=O)OC(C)(C)C)cc7)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | COc1cc(ccc1OC(=O)c2sccc2)[CH]3[C](NC(=O)c4ccc(NC(=O)OC(C)(C)C)cc4)([CH](c5ccc(OC(=O)c6sccc6)c(OC)c5)[C]3(NC(=O)c7ccc(NC(=O)OC(C)(C)C)cc7)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)Nc1ccc(cc1)C(=O)NC2(C(C(C2c3ccc(c(c3)OC)OC(=O)c4cccs4)(C(=O)O)NC(=O)c5ccc(cc5)NC(=O)OC(C)(C)C)c6ccc(c(c6)OC)OC(=O)c7cccs7)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)Nc1ccc(cc1)C(=O)NC2(C(C(C2c3ccc(c(c3)OC)OC(=O)c4cccs4)(C(=O)O)NC(=O)c5ccc(cc5)NC(=O)OC(C)(C)C)c6ccc(c(c6)OC)OC(=O)c7cccs7)C(=O)O |
