A1BCX
Summary
| Name: | N-[(2S)-3-cyclopropyl-1-({(2R)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide |
| Formula: | C23 H30 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 442.508 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(2S)-3-cyclopropyl-1-({(2R)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-4-methoxy-1~{H}-indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | COc1cccc2[NH]c(cc12)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)CO |
| InChI | InChI | 1.06 | InChI=1S/C23H30N4O5/c1-32-20-4-2-3-17-16(20)11-19(26-17)23(31)27-18(9-13-5-6-13)22(30)25-15(12-28)10-14-7-8-24-21(14)29/h2-4,11,13-15,18,26,28H,5-10,12H2,1H3,(H,24,29)(H,25,30)(H,27,31)/t14-,15?,18+/m1/s1 |
| InChIKey | InChI | 1.06 | GUJIFRXGODKXNA-STGLDUPZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC3CC3)C(=O)N[C@H](CO)C[C@H]4CCNC4=O |
| SMILES | CACTVS | 3.385 | COc1cccc2[nH]c(cc12)C(=O)N[CH](CC3CC3)C(=O)N[CH](CO)C[CH]4CCNC4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COc1cccc2c1cc([nH]2)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@H]4CCNC4=O)CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COc1cccc2c1cc([nH]2)C(=O)NC(CC3CC3)C(=O)NC(CC4CCNC4=O)CO |
