A1IJX
(2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-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 | 61 |
| Chiral Atom Count | 5 |
| Bond Count | 62 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | (2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-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-[(2~{S})-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid |
| Formula | C19 H30 N4 O8 |
| Molecular Weight | 442.464 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | C[CH](N[CH]([CH]1CCCN1C(=O)[CH](N)CCC(O)=O)C(O)=O)C(=O)N2CCC[CH]2C(O)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)C(CCC(=O)O)N)C(=O)O |
| Canonical SMILES | CACTVS | 3.385 | C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)[C@@H](N)CCC(O)=O)C(O)=O)C(=O)N2CCC[C@H]2C(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)[C@H](CCC(=O)O)N)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C19H30N4O8/c1-10(16(26)23-9-3-5-13(23)18(28)29)21-15(19(30)31)12-4-2-8-22(12)17(27)11(20)6-7-14(24)25/h10-13,15,21H,2-9,20H2,1H3,(H,24,25)(H,28,29)(H,30,31)/t10-,11-,12-,13-,15-/m0/s1 |
| InChIKey | InChI | 1.06 | IGMKHUYAVWRMEJ-CXOVXGEYSA-N |
Related Resource References
| Resource Name | Reference |
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| PubChem | 137643728 |
| ChEMBL | CHEMBL4089843 |
