90I
Summary
| Name: | benzyl (S)-2-(((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)carbamoyl)pyrrolidine-1-carboxylate |
| Synonyms: | (phenylmethyl) (2S)-2-[[(2S)-3,4-bis(oxidanylidene)-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]-4-(2-phenylethylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate |
| Formula: | C29 H36 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 536.619 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (phenylmethyl) (2~{S})-2-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-(2-phenylethylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H36N4O6/c34-25(28(37)31-15-13-20-8-3-1-4-9-20)23(18-22-14-16-30-26(22)35)32-27(36)24-12-7-17-33(24)29(38)39-19-21-10-5-2-6-11-21/h1-6,8-11,22-25,34H,7,12-19H2,(H,30,35)(H,31,37)(H,32,36)/t22-,23-,24-,25+/m0/s1 |
| InChIKey | InChI | 1.06 | AJCTZJFZKXWMHB-OJJQZRKESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CCCN2C(=O)OCc3ccccc3)C(=O)NCCc4ccccc4 |
| SMILES | CACTVS | 3.385 | O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH]2CCCN2C(=O)OCc3ccccc3)C(=O)NCCc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CCNC(=O)[C@@H]([C@H](C[C@@H]2CCNC2=O)NC(=O)[C@@H]3CCCN3C(=O)OCc4ccccc4)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CCNC(=O)C(C(CC2CCNC2=O)NC(=O)C3CCCN3C(=O)OCc4ccccc4)O |
