M86
Summary
| Name: | 2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate |
| Formula: | C28 H40 N4 O7 S |
| Formal charge: | 0 |
| Formula weight: | 576.705 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate |
| OpenEye OEToolkits | 1.7.6 | 2-(2-oxidanylideneimidazolidin-1-yl)ethyl N-[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]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)CC)CC(O)C(NC(=O)OCCN2C(=O)NCC2)Cc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C28H40N4O7S/c1-4-21(2)19-32(40(36,37)24-12-10-23(38-3)11-13-24)20-26(33)25(18-22-8-6-5-7-9-22)30-28(35)39-17-16-31-15-14-29-27(31)34/h5-13,21,25-26,33H,4,14-20H2,1-3H3,(H,29,34)(H,30,35)/t21-,25-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | KVKPWRDMMABYRK-OUIFVKKZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN2CCNC2=O)[S](=O)(=O)c3ccc(OC)cc3 |
| SMILES | CACTVS | 3.370 | CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)OCCN2CCNC2=O)[S](=O)(=O)c3ccc(OC)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)OCCN2CCNC2=O)O)S(=O)(=O)c3ccc(cc3)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCCN2CCNC2=O)O)S(=O)(=O)c3ccc(cc3)OC |
