A1IJY
(2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-(4-carboxyphenyl)carbonylpyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
| Created: | 2024-08-03 |
| Last modified: | 2025-01-22 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 60 |
| Chiral Atom Count | 4 |
| Bond Count | 62 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| 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 |
| Systematic Name (OpenEye OEToolkits) | (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 |
| Formula | C22 H27 N3 O8 |
| Molecular Weight | 461.465 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| 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 | OpenEye OEToolkits | 2.0.7 | CC(C(=O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)c3ccc(cc3)C(=O)O)C(=O)O |
| Canonical SMILES | 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 |
| Canonical SMILES | 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 |
| 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 |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 137649099 |
| ChEMBL | CHEMBL4077585 |
