About (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoic acid
(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoic acid (PubChem CID 11605866) has the molecular formula C28H25N7O3
and a molecular weight of 507.55 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoic acid |
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| PubChem CID | 11605866 |
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| Molecular Formula | C28H25N7O3 |
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| Molecular Weight | 507.55 g/mol |
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| Exact Mass | 507.20 |
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| IUPAC Name | (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoic acid |
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| SMILES | CNc1nccc(-c2cc3cc(C(=O)N[C@@H](CN(c4ccccc4)c4ccccn4)C(=O)O)ccc3[nH]2)n1 |
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| InChI | InChI=1S/C28H25N7O3/c1-29-28-31-14-12-22(34-28)23-16-19-15-18(10-11-21(19)32-23)26(36)33-24(27(37)38)17-35(20-7-3-2-4-8-20)25-9-5-6-13-30-25/h2-16,24,32H,17H2,1H3,(H,33,36)(H,37,38)(H,29,31,34)/t24-/m0/s1 |
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| InChIKey | ICBAJJBPHLBVEN-DEOSSOPVSA-N |
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| XLogP | 4.08 |
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| TPSA | 136.13 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 507.55 |
| LogP ≤ 5 | 4.08 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoic acid?
The IUPAC name of (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoic acid (CID 11605866) is (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoic acid is CNc1nccc(-c2cc3cc(C(=O)N[C@@H](CN(c4ccccc4)c4ccccn4)C(=O)O)ccc3[nH]2)n1.
What is the InChIKey of (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoic acid?
The InChIKey is ICBAJJBPHLBVEN-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25N7O3/c1-29-28-31-14-12-22(34-28)23-16-19-15-18(10-11-21(19)32-23)26(36)33-24(27(37)38)17-35(20-7-3-2-4-8-20)25-9-5-6-13-30-25/h2-16,24,32H,17H2,1H3,(H,33,36)(H,37,38)(H,29,31,34)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoic acid?
(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoic acid has a molecular weight of 507.55 g/mol, XLogP of 4.08, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoic acid is sourced from PubChem (CID 11605866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).