A1BCZ
Summary
| Name: | N-[(2S)-3-cyclopropyl-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide |
| Formula: | C23 H29 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 439.507 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(2S)-3-cyclopropyl-1-({(2R)-1-imino-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})-1-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-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)C=N |
| InChI | InChI | 1.06 | InChI=1S/C23H29N5O4/c1-32-20-4-2-3-17-16(20)11-19(27-17)23(31)28-18(9-13-5-6-13)22(30)26-15(12-24)10-14-7-8-25-21(14)29/h2-4,11-15,18,24,27H,5-10H2,1H3,(H,25,29)(H,26,30)(H,28,31)/b24-12+/t14-,15+,18-/m0/s1 |
| InChIKey | InChI | 1.06 | QDTAROKXABZFSB-MVUBUPFQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N |
| SMILES | CACTVS | 3.385 | COc1cccc2[nH]c(cc12)C(=O)N[CH](CC3CC3)C(=O)N[CH](C[CH]4CCNC4=O)C=N |
| 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)C=N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COc1cccc2c1cc([nH]2)C(=O)NC(CC3CC3)C(=O)NC(CC4CCNC4=O)C=N |
