About 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid
2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid (PubChem CID 71458768) has the molecular formula C29H27N5O4
and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid.
Molecular Properties
| Compound Name | 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid |
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| PubChem CID | 71458768 |
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| Molecular Formula | C29H27N5O4 |
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| Molecular Weight | 509.57 g/mol |
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| Exact Mass | 509.21 |
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| IUPAC Name | 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid |
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| SMILES | O=C(O)Cn1cc(-c2ccncc2)cc(NC(=O)[C@H](Cc2ccccc2)NC2(c3ccccn3)CC2)c1=O |
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| InChI | InChI=1S/C29H27N5O4/c35-26(36)19-34-18-22(21-9-14-30-15-10-21)17-24(28(34)38)32-27(37)23(16-20-6-2-1-3-7-20)33-29(11-12-29)25-8-4-5-13-31-25/h1-10,13-15,17-18,23,33H,11-12,16,19H2,(H,32,37)(H,35,36)/t23-/m0/s1 |
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| InChIKey | HMKFDOZNUOXRMB-QHCPKHFHSA-N |
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| XLogP | 3.22 |
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| TPSA | 126.21 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.57 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid?
The IUPAC name of 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid (CID 71458768) is 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid is O=C(O)Cn1cc(-c2ccncc2)cc(NC(=O)[C@H](Cc2ccccc2)NC2(c3ccccn3)CC2)c1=O.
What is the InChIKey of 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid?
The InChIKey is HMKFDOZNUOXRMB-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H27N5O4/c35-26(36)19-34-18-22(21-9-14-30-15-10-21)17-24(28(34)38)32-27(37)23(16-20-6-2-1-3-7-20)33-29(11-12-29)25-8-4-5-13-31-25/h1-10,13-15,17-18,23,33H,11-12,16,19H2,(H,32,37)(H,35,36)/t23-/m0/s1.
What are the key properties of 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid?
2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid has a molecular weight of 509.57 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-[[(2S)-3-phenyl-2-[(1-pyridin-2-ylcyclopropyl)amino]propanoyl]amino]-5-pyridin-4-yl-1-pyridinyl]acetic acid is sourced from PubChem (CID 71458768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).