About 3-[[4-[(2S)-2-[5-methoxy-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid
3-[[4-[(2S)-2-[5-methoxy-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid (PubChem CID 57394374) has the molecular formula C34H35F3N2O5
and a molecular weight of 608.66 g/mol. Its IUPAC name is 3-[[4-[(2S)-2-[5-methoxy-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[4-[(2S)-2-[5-methoxy-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid |
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| PubChem CID | 57394374 |
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| Molecular Formula | C34H35F3N2O5 |
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| Molecular Weight | 608.66 g/mol |
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| Exact Mass | 608.25 |
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| IUPAC Name | 3-[[4-[(2S)-2-[5-methoxy-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid |
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| SMILES | CCCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(OC)ccc2n1-c1cccc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C34H35F3N2O5/c1-3-4-5-7-24(18-22-10-12-23(13-11-22)33(43)38-17-16-31(40)41)32(42)30-20-25-19-28(44-2)14-15-29(25)39(30)27-9-6-8-26(21-27)34(35,36)37/h6,8-15,19-21,24H,3-5,7,16-18H2,1-2H3,(H,38,43)(H,40,41)/t24-/m0/s1 |
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| InChIKey | TVVIPGYJDALCDA-DEOSSOPVSA-N |
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| XLogP | 7.48 |
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| TPSA | 97.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 608.66 |
| LogP ≤ 5 | 7.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 3-[[4-[(2S)-2-[5-methoxy-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2S)-2-[5-methoxy-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid (CID 57394374) is 3-[[4-[(2S)-2-[5-methoxy-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2S)-2-[5-methoxy-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2S)-2-[5-methoxy-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid is CCCCC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(OC)ccc2n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[(2S)-2-[5-methoxy-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid?
The InChIKey is TVVIPGYJDALCDA-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H35F3N2O5/c1-3-4-5-7-24(18-22-10-12-23(13-11-22)33(43)38-17-16-31(40)41)32(42)30-20-25-19-28(44-2)14-15-29(25)39(30)27-9-6-8-26(21-27)34(35,36)37/h6,8-15,19-21,24H,3-5,7,16-18H2,1-2H3,(H,38,43)(H,40,41)/t24-/m0/s1.
What are the key properties of 3-[[4-[(2S)-2-[5-methoxy-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid?
3-[[4-[(2S)-2-[5-methoxy-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid has a molecular weight of 608.66 g/mol, XLogP of 7.48, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S)-2-[5-methoxy-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]heptyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 57394374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).