A1ALX
Summary
| Name: | 3-chloro-N-[(2R)-1-({(1Z,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide |
| Formula: | C27 H33 Cl N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 513.028 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-chloro-N-[(2R)-1-({(1Z,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[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]-2-chloranyl-4-(4-methoxyphenyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1ccc(cc1)c1ccc(c(Cl)c1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N |
| InChI | InChI | 1.06 | InChI=1S/C27H33ClN4O4/c1-16(2)12-24(27(35)31-20(15-29)13-19-10-11-30-25(19)33)32-26(34)22-9-6-18(14-23(22)28)17-4-7-21(36-3)8-5-17/h4-9,14-16,19-20,24,29H,10-13H2,1-3H3,(H,30,33)(H,31,35)(H,32,34)/b29-15+/t19-,20+,24-/m1/s1 |
| InChIKey | InChI | 1.06 | IAKAOWBZTOTWKP-WPLACLJPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)c2ccc(c(Cl)c2)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(cc1)c2ccc(c(Cl)c2)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(cc2Cl)c3ccc(cc3)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2Cl)c3ccc(cc3)OC |
