1YI
Summary
| Name: | N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide |
| Synonyms: | LX2761 |
| Formula: | C32 H47 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 601.797 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C32H47N3O6S/c1-20-10-15-23(29-27(38)26(37)28(39)30(41-29)42-6)19-24(20)18-22-13-11-21(12-14-22)8-7-9-25(36)34-32(2,3)31(40)33-16-17-35(4)5/h10-15,19,26-30,37-39H,7-9,16-18H2,1-6H3,(H,33,40)(H,34,36)/t26-,27-,28+,29+,30-/m1/s1 |
| InChIKey | InChI | 1.03 | BNPZTRDIESRGTC-IXYVTWBDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CS[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc3)c2 |
| SMILES | CACTVS | 3.385 | CS[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc3)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1Cc2ccc(cc2)CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)SC)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1Cc2ccc(cc2)CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)C3C(C(C(C(O3)SC)O)O)O |
