About (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
(2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (PubChem CID 10529865) has the molecular formula C27H28N6O5
and a molecular weight of 516.56 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid |
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| PubChem CID | 10529865 |
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| Molecular Formula | C27H28N6O5 |
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| Molecular Weight | 516.56 g/mol |
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| Exact Mass | 516.21 |
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| IUPAC Name | (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid |
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| SMILES | O=C(N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ccccn2)c1)C(=O)O)OCc1ccccc1 |
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| InChI | InChI=1S/C27H28N6O5/c34-25(30-17-22(26(35)36)32-27(37)38-18-19-7-2-1-3-8-19)20-10-11-23-21(15-20)16-31-33(23)14-6-13-29-24-9-4-5-12-28-24/h1-5,7-12,15-16,22H,6,13-14,17-18H2,(H,28,29)(H,30,34)(H,32,37)(H,35,36)/t22-/m0/s1 |
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| InChIKey | VDGWHXBQNHLEHE-QFIPXVFZSA-N |
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| XLogP | 3.04 |
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| TPSA | 147.47 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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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 | 516.56 |
| LogP ≤ 5 | 3.04 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (CID 10529865) is (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is O=C(N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ccccn2)c1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?
The InChIKey is VDGWHXBQNHLEHE-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28N6O5/c34-25(30-17-22(26(35)36)32-27(37)38-18-19-7-2-1-3-8-19)20-10-11-23-21(15-20)16-31-33(23)14-6-13-29-24-9-4-5-12-28-24/h1-5,7-12,15-16,22H,6,13-14,17-18H2,(H,28,29)(H,30,34)(H,32,37)(H,35,36)/t22-/m0/s1.
What are the key properties of (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?
(2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid has a molecular weight of 516.56 g/mol, XLogP of 3.04, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10529865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).