About (3S)-3-[[(3R)-1-[3-(1-methanimidoylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
(3S)-3-[[(3R)-1-[3-(1-methanimidoylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 10765679) has the molecular formula C23H33N5O4
and a molecular weight of 443.55 g/mol. Its IUPAC name is (3S)-3-[[(3R)-1-[3-(1-methanimidoylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.
Molecular Properties
| Compound Name | (3S)-3-[[(3R)-1-[3-(1-methanimidoylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid |
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| PubChem CID | 10765679 |
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| Molecular Formula | C23H33N5O4 |
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| Molecular Weight | 443.55 g/mol |
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| Exact Mass | 443.25 |
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| IUPAC Name | (3S)-3-[[(3R)-1-[3-(1-methanimidoylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid |
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| SMILES | [H]/N=C/N1CCC(CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)c3cccnc3)C2)CC1 |
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| InChI | InChI=1S/C23H33N5O4/c24-16-27-11-7-17(8-12-27)5-6-21(29)28-10-2-4-19(15-28)23(32)26-20(13-22(30)31)18-3-1-9-25-14-18/h1,3,9,14,16-17,19-20,24H,2,4-8,10-13,15H2,(H,26,32)(H,30,31)/b24-16+/t19-,20+/m1/s1 |
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| InChIKey | ZCECQUACUYXKTJ-RCMRUXDKSA-N |
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| XLogP | 2.05 |
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| TPSA | 126.69 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 443.55 |
| LogP ≤ 5 | 2.05 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[[(3R)-1-[3-(1-methanimidoylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (3S)-3-[[(3R)-1-[3-(1-methanimidoylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (CID 10765679) is (3S)-3-[[(3R)-1-[3-(1-methanimidoylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[[(3R)-1-[3-(1-methanimidoylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (3S)-3-[[(3R)-1-[3-(1-methanimidoylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is [H]/N=C/N1CCC(CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)c3cccnc3)C2)CC1.
What is the InChIKey of (3S)-3-[[(3R)-1-[3-(1-methanimidoylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is ZCECQUACUYXKTJ-RCMRUXDKSA-N. The full InChI is InChI=1S/C23H33N5O4/c24-16-27-11-7-17(8-12-27)5-6-21(29)28-10-2-4-19(15-28)23(32)26-20(13-22(30)31)18-3-1-9-25-14-18/h1,3,9,14,16-17,19-20,24H,2,4-8,10-13,15H2,(H,26,32)(H,30,31)/b24-16+/t19-,20+/m1/s1.
What are the key properties of (3S)-3-[[(3R)-1-[3-(1-methanimidoylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
(3S)-3-[[(3R)-1-[3-(1-methanimidoylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 443.55 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3R)-1-[3-(1-methanimidoylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 10765679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).