A1BWH
Summary
| Name: | N-[(2S)-3-cyclopropyl-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)-1-oxopropan-2-yl]-7-fluoro-1H-indole-2-carboxamide |
| Formula: | C24 H31 F N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 474.525 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(2S)-3-cyclopropyl-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)-1-oxopropan-2-yl]-7-fluoro-1H-indole-2-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3,4-bis(oxidanyl)-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-7-fluoranyl-1~{H}-indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Fc1cccc2cc([NH]c21)C(=O)NC(CC1CC1)C(=O)NC(CC1CCCNC1=O)C(O)CO |
| InChI | InChI | 1.06 | InChI=1S/C24H31FN4O5/c25-16-5-1-3-14-10-19(27-21(14)16)24(34)29-18(9-13-6-7-13)23(33)28-17(20(31)12-30)11-15-4-2-8-26-22(15)32/h1,3,5,10,13,15,17-18,20,27,30-31H,2,4,6-9,11-12H2,(H,26,32)(H,28,33)(H,29,34)/t15-,17-,18-,20+/m0/s1 |
| InChIKey | InChI | 1.06 | SXZDNPUJTOHKJI-TXJVSEOTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)c3[nH]c4c(F)cccc4c3 |
| SMILES | CACTVS | 3.385 | OC[CH](O)[CH](C[CH]1CCCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)c3[nH]c4c(F)cccc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc2cc([nH]c2c(c1)F)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]4CCCNC4=O)[C@@H](CO)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc2cc([nH]c2c(c1)F)C(=O)NC(CC3CC3)C(=O)NC(CC4CCCNC4=O)C(CO)O |
