About 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid
4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 69491964) has the molecular formula C23H26FN5O7
and a molecular weight of 503.49 g/mol. Its IUPAC name is 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid |
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| PubChem CID | 69491964 |
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| Molecular Formula | C23H26FN5O7 |
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| Molecular Weight | 503.49 g/mol |
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| Exact Mass | 503.18 |
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| IUPAC Name | 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid |
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| SMILES | O=C(COC1CC(CNc2ccccn2)N(C(=O)O)C1)NCC(NC(=O)c1ccccc1F)C(=O)O |
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| InChI | InChI=1S/C23H26FN5O7/c24-17-6-2-1-5-16(17)21(31)28-18(22(32)33)11-27-20(30)13-36-15-9-14(29(12-15)23(34)35)10-26-19-7-3-4-8-25-19/h1-8,14-15,18H,9-13H2,(H,25,26)(H,27,30)(H,28,31)(H,32,33)(H,34,35) |
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| InChIKey | KOZSDFBTUUQPMX-UHFFFAOYSA-N |
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| XLogP | 0.77 |
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| TPSA | 170.19 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.49 |
| LogP ≤ 5 | 0.77 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid (CID 69491964) is 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid is O=C(COC1CC(CNc2ccccn2)N(C(=O)O)C1)NCC(NC(=O)c1ccccc1F)C(=O)O.
What is the InChIKey of 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is KOZSDFBTUUQPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O7/c24-17-6-2-1-5-16(17)21(31)28-18(22(32)33)11-27-20(30)13-36-15-9-14(29(12-15)23(34)35)10-26-19-7-3-4-8-25-19/h1-8,14-15,18H,9-13H2,(H,25,26)(H,27,30)(H,28,31)(H,32,33)(H,34,35).
What are the key properties of 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid?
4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 503.49 g/mol, XLogP of 0.77, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69491964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).