About (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid
(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid (PubChem CID 44574065) has the molecular formula C32H34N4O4
and a molecular weight of 538.65 g/mol. Its IUPAC name is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid.
Molecular Properties
| Compound Name | (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid |
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| PubChem CID | 44574065 |
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| Molecular Formula | C32H34N4O4 |
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| Molecular Weight | 538.65 g/mol |
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| Exact Mass | 538.26 |
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| IUPAC Name | (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid |
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| SMILES | COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1 |
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| InChI | InChI=1S/C32H34N4O4/c1-20-25(26-17-24(40-2)14-15-27(26)34-20)18-30(37)35-28(10-4-3-5-11-31(38)39)32-33-19-29(36-32)23-13-12-21-8-6-7-9-22(21)16-23/h6-9,12-17,19,28,34H,3-5,10-11,18H2,1-2H3,(H,33,36)(H,35,37)(H,38,39)/t28-/m0/s1 |
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| InChIKey | WOSBHMZOLQKCOL-NDEPHWFRSA-N |
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| XLogP | 6.46 |
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| TPSA | 120.10 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.65 |
| LogP ≤ 5 | 6.46 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid?
The IUPAC name of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid (CID 44574065) is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid.
What is the SMILES notation for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid?
The canonical SMILES for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.
What is the InChIKey of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid?
The InChIKey is WOSBHMZOLQKCOL-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-20-25(26-17-24(40-2)14-15-27(26)34-20)18-30(37)35-28(10-4-3-5-11-31(38)39)32-33-19-29(36-32)23-13-12-21-8-6-7-9-22(21)16-23/h6-9,12-17,19,28,34H,3-5,10-11,18H2,1-2H3,(H,33,36)(H,35,37)(H,38,39)/t28-/m0/s1.
What are the key properties of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid?
(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid has a molecular weight of 538.65 g/mol, XLogP of 6.46, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid is sourced from PubChem (CID 44574065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).