GA8
Summary
| Name: | tert-butyl [(4S)-6-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-3,4-dihydro-2H-1-benzothiopyran-4-yl]carbamate |
| Formula: | C36 H47 N3 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 697.904 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl [(4S)-6-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-3,4-dihydro-2H-1-benzothiopyran-4-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | ~{tert}-butyl ~{N}-[(4~{S})-6-[[(2~{S},3~{R})-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyl]-3,4-dihydro-2~{H}-thiochromen-4-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1ccc(cc1)S(=O)(N(CC(O)C(NC(c3ccc2SCCC(c2c3)NC(=O)OC(C)(C)C)=O)Cc4ccccc4)CC(C)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C36H47N3O7S2/c1-24(2)22-39(48(43,44)28-15-13-27(45-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-47-33)38-35(42)46-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31-,32+/m0/s1 |
| InChIKey | InChI | 1.03 | FTKDNKJAEGHLKX-OWHBQTKESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3ccc4SCC[C@H](NC(=O)OC(C)(C)C)c4c3 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)c3ccc4SCC[CH](NC(=O)OC(C)(C)C)c4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)c2ccc3c(c2)[C@H](CCS3)NC(=O)OC(C)(C)C)O)S(=O)(=O)c4ccc(cc4)OC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2ccc3c(c2)C(CCS3)NC(=O)OC(C)(C)C)O)S(=O)(=O)c4ccc(cc4)OC |
