A1IJY
Summary
| Name: | (2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-(4-carboxyphenyl)carbonylpyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid |
| Formula: | C22 H27 N3 O8 |
| Formal charge: | 0 |
| Formula weight: | 461.465 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-(4-carboxyphenyl)carbonylpyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H27N3O8/c1-12(18(26)25-11-3-5-16(25)21(30)31)23-17(22(32)33)15-4-2-10-24(15)19(27)13-6-8-14(9-7-13)20(28)29/h6-9,12,15-17,23H,2-5,10-11H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t12-,15-,16-,17-/m0/s1 |
| InChIKey | InChI | 1.06 | GJBTVPBNLBQCQT-STECZYCISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)c2ccc(cc2)C(O)=O)C(O)=O)C(=O)N3CCC[C@H]3C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](N[CH]([CH]1CCCN1C(=O)c2ccc(cc2)C(O)=O)C(O)=O)C(=O)N3CCC[CH]3C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H]([C@@H]2CCCN2C(=O)c3ccc(cc3)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)c3ccc(cc3)C(=O)O)C(=O)O |
