PI9
Summary
| Name: | (10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENESULFONYL-1''-AMINO-3''-METHYLBUTYL)ETHYL]-8,11-DIOXO-10-ISOPROPYL-2-OXA-9,12-DIAZABICYCLO [13.2.2]NONADECA-15,17,18-TRIENE |
| Formula: | C32 H48 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 616.812 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-amino-N-{(2R)-2-hydroxy-2-[(10S,13S)-10-(1-methylethyl)-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]ethyl}-N-(3-methylbutyl)benzenesulfonamide |
| OpenEye OEToolkits | 1.5.0 | 4-amino-N-[(2R)-2-[(3S,6S)-5,8-dioxo-6-propan-2-yl-14-oxa-4,7-diazabicyclo[13.2.2]nonadeca-1(18),15(19),16-trien-3-yl]-2-hydroxy-ethyl]-N-(3-methylbutyl)benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1ccc(N)cc1)N(CCC(C)C)CC(O)C3NC(=O)C(NC(=O)CCCCCOc2ccc(cc2)C3)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)[S](=O)(=O)c3ccc(N)cc3 |
| SMILES | CACTVS | 3.341 | CC(C)CCN(C[CH](O)[CH]1Cc2ccc(OCCCCCC(=O)N[CH](C(C)C)C(=O)N1)cc2)[S](=O)(=O)c3ccc(N)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CC[N@@](C[C@H]([C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@H](C(=O)N1)C(C)C)O)S(=O)(=O)c3ccc(cc3)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CCN(CC(C1Cc2ccc(cc2)OCCCCCC(=O)NC(C(=O)N1)C(C)C)O)S(=O)(=O)c3ccc(cc3)N |
| InChI | InChI | 1.03 | InChI=1S/C32H48N4O6S/c1-22(2)17-18-36(43(40,41)27-15-11-25(33)12-16-27)21-29(37)28-20-24-9-13-26(14-10-24)42-19-7-5-6-8-30(38)35-31(23(3)4)32(39)34-28/h9-16,22-23,28-29,31,37H,5-8,17-21,33H2,1-4H3,(H,34,39)(H,35,38)/t28-,29+,31-/m0/s1 |
| InChIKey | InChI | 1.03 | FBNSKSOTNMECSA-FLBADVGZSA-N |
