90X
Summary
| Name: | (S)-1-(2-(2,4-dichlorophenoxy)acetyl)-N-((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)pyrrolidine-2-carboxamide |
| Synonyms: | (2S)-1-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-N-[(2S)-3,4-bis(oxidanylidene)-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]-4-(2-phenylethylamino)butan-2-yl]pyrrolidine-2-carboxamide |
| Formula: | C29 H34 Cl2 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 605.509 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-1-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-(2-phenylethylamino)butan-2-yl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H34Cl2N4O6/c30-20-8-9-24(21(31)16-20)41-17-25(36)35-14-4-7-23(35)28(39)34-22(15-19-11-13-32-27(19)38)26(37)29(40)33-12-10-18-5-2-1-3-6-18/h1-3,5-6,8-9,16,19,22-23,26,37H,4,7,10-15,17H2,(H,32,38)(H,33,40)(H,34,39)/t19-,22-,23-,26+/m0/s1 |
| InChIKey | InChI | 1.06 | GYPKOWHKPVSQIO-RZOLNQLPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CCCN2C(=O)COc3ccc(Cl)cc3Cl)C(=O)NCCc4ccccc4 |
| SMILES | CACTVS | 3.385 | O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH]2CCCN2C(=O)COc3ccc(Cl)cc3Cl)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)COc4ccc(cc4Cl)Cl)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CCNC(=O)C(C(CC2CCNC2=O)NC(=O)C3CCCN3C(=O)COc4ccc(cc4Cl)Cl)O |
