About (2S)-2-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
(2S)-2-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 46881984) has the molecular formula C30H31N5O4
and a molecular weight of 525.61 g/mol. Its IUPAC name is (2S)-2-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid |
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| PubChem CID | 46881984 |
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| Molecular Formula | C30H31N5O4 |
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| Molecular Weight | 525.61 g/mol |
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| Exact Mass | 525.24 |
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| IUPAC Name | (2S)-2-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid |
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| SMILES | Cn1cccc1-c1nc2cc(C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc2n1C1CCCCC1 |
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| InChI | InChI=1S/C30H31N5O4/c1-34-13-5-8-27(34)28-32-24-14-18(9-12-26(24)35(28)20-6-3-2-4-7-20)29(37)33-25(30(38)39)15-19-17-31-23-11-10-21(36)16-22(19)23/h5,8-14,16-17,20,25,31,36H,2-4,6-7,15H2,1H3,(H,33,37)(H,38,39)/t25-/m0/s1 |
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| InChIKey | SXWYQCYYJVHYME-VWLOTQADSA-N |
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| XLogP | 5.16 |
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| TPSA | 125.17 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.61 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 46881984) is (2S)-2-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is Cn1cccc1-c1nc2cc(C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc2n1C1CCCCC1.
What is the InChIKey of (2S)-2-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is SXWYQCYYJVHYME-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-34-13-5-8-27(34)28-32-24-14-18(9-12-26(24)35(28)20-6-3-2-4-7-20)29(37)33-25(30(38)39)15-19-17-31-23-11-10-21(36)16-22(19)23/h5,8-14,16-17,20,25,31,36H,2-4,6-7,15H2,1H3,(H,33,37)(H,38,39)/t25-/m0/s1.
What are the key properties of (2S)-2-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
(2S)-2-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 525.61 g/mol, XLogP of 5.16, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 46881984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).