A1ALH
Summary
| Name: | N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-3',4'-dimethoxy[1,1'-biphenyl]-4-carboxamide |
| Formula: | C28 H36 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 508.609 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-3',4'-dimethoxy[1,1'-biphenyl]-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-1-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-(3,4-dimethoxyphenyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1ccc(cc1OC)c1ccc(cc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N |
| InChI | InChI | 1.06 | InChI=1S/C28H36N4O5/c1-17(2)13-23(28(35)31-22(16-29)14-21-11-12-30-26(21)33)32-27(34)19-7-5-18(6-8-19)20-9-10-24(36-3)25(15-20)37-4/h5-10,15-17,21-23,29H,11-14H2,1-4H3,(H,30,33)(H,31,35)(H,32,34)/b29-16+/t21-,22?,23-/m0/s1 |
| InChIKey | InChI | 1.06 | LVCBFULPYAXRCI-TXGORWANSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1OC)c2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1OC)c2ccc(cc2)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(c(c3)OC)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(c(c3)OC)OC |
