HBH
Summary
| Name: | 2-[(8S,11S)-11-{(1R)-1-HYDROXY-2-[ISOPENTYL(PHENYLSULFONYL)AMINO]ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN-8-YL]ACETAMIDE |
| Synonyms: | 2-(11-{2-[BENZENESULFONYL-(3-METHYL-BUTYL)-AMINO]-1-HYDROXY-ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14-TRIEN-8-YL)-ACETAMIDE INHIBITOR 2 |
| Formula: | C29 H40 N4 O7 S |
| Formal charge: | 0 |
| Formula weight: | 588.715 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[(8S,11S)-11-{(1R)-1-hydroxy-2-[(3-methylbutyl)(phenylsulfonyl)amino]ethyl}-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide |
| OpenEye OEToolkits | 1.5.0 | 2-[(3S,6S)-3-[(1R)-1-hydroxy-2-(3-methylbutyl-(phenylsulfonyl)amino)ethyl]-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-6-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1ccccc1)N(CCC(C)C)CC(O)C3NC(=O)C(NC(=O)CCCOc2ccc(cc2)C3)CC(=O)N |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)[S](=O)(=O)c3ccccc3 |
| SMILES | CACTVS | 3.341 | CC(C)CCN(C[CH](O)[CH]1Cc2ccc(OCCCC(=O)N[CH](CC(N)=O)C(=O)N1)cc2)[S](=O)(=O)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CC[N@@](C[C@H]([C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](C(=O)N1)CC(=O)N)O)S(=O)(=O)c3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CCN(CC(C1Cc2ccc(cc2)OCCCC(=O)NC(C(=O)N1)CC(=O)N)O)S(=O)(=O)c3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C29H40N4O7S/c1-20(2)14-15-33(41(38,39)23-7-4-3-5-8-23)19-26(34)24-17-21-10-12-22(13-11-21)40-16-6-9-28(36)31-25(18-27(30)35)29(37)32-24/h3-5,7-8,10-13,20,24-26,34H,6,9,14-19H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)/t24-,25-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | HOUHLOFMBSYNBO-KKUQBAQOSA-N |
