Y33
Summary
| Name: | (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid |
| Formula: | C17 H27 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 401.478 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5R)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-2-methyl-1,3-dihydropyrrole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1(CC(SC2CC(NC2)C(=O)N(C)C)=C(N1)C(=O)O)C(C(O)C)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C17H27N3O6S/c1-8(21)12(15(23)24)17(2)6-11(13(19-17)16(25)26)27-9-5-10(18-7-9)14(22)20(3)4/h8-10,12,18-19,21H,5-7H2,1-4H3,(H,23,24)(H,25,26)/t8-,9+,10+,12+,17-/m1/s1 |
| InChIKey | InChI | 1.06 | VXMSHTHJORSDKD-YTOYJYLESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@@H](C(O)=O)[C@@]1(C)CC(=C(N1)C(O)=O)S[C@@H]2CN[C@@H](C2)C(=O)N(C)C |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](C(O)=O)[C]1(C)CC(=C(N1)C(O)=O)S[CH]2CN[CH](C2)C(=O)N(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C(=O)O)[C@]1(CC(=C(N1)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)N(C)C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C(=O)O)C1(CC(=C(N1)C(=O)O)SC2CC(NC2)C(=O)N(C)C)C)O |
