G89
Summary
| Name: | (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate |
| Formula: | C29 H40 N2 O8 S |
| Formal charge: | 0 |
| Formula weight: | 576.701 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate |
| OpenEye OEToolkits | 1.7.2 | [(3R,3aR,5R,6aR)-3-oxidanyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC3CC2C(OCC2O)C3)Cc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C29H40N2O8S/c1-19(2)16-31(40(35,36)23-11-9-21(37-3)10-12-23)17-26(32)25(13-20-7-5-4-6-8-20)30-29(34)39-22-14-24-27(33)18-38-28(24)15-22/h4-12,19,22,24-28,32-33H,13-18H2,1-3H3,(H,30,34)/t22-,24-,25+,26-,27+,28-/m1/s1 |
| InChIKey | InChI | 1.03 | LJPOEDMTSRUIGG-RVSUYJHDSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3C[C@H]4OC[C@H](O)[C@H]4C3 |
| SMILES | CACTVS | 3.370 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH]4OC[CH](O)[CH]4C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@H]3[C@@H](C2)OC[C@@H]3O)O)S(=O)(=O)c4ccc(cc4)OC |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3C(C2)OCC3O)O)S(=O)(=O)c4ccc(cc4)OC |
