About [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-cyanobenzoate
[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-cyanobenzoate (PubChem CID 73000520) has the molecular formula C32H35N5O7
and a molecular weight of 601.66 g/mol. Its IUPAC name is [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-cyanobenzoate.
Molecular Properties
| Compound Name | [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-cyanobenzoate |
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| PubChem CID | 73000520 |
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| Molecular Formula | C32H35N5O7 |
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| Molecular Weight | 601.66 g/mol |
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| Exact Mass | 601.25 |
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| IUPAC Name | [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-cyanobenzoate |
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| SMILES | COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3=O)C(=O)COC(=O)c3ccc(C#N)cc3)cc12 |
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| InChI | InChI=1S/C32H35N5O7/c1-18(2)13-25(37-31(41)26-15-22-23(35-26)5-4-6-28(22)43-3)30(40)36-24(14-21-11-12-34-29(21)39)27(38)17-44-32(42)20-9-7-19(16-33)8-10-20/h4-10,15,18,21,24-25,35H,11-14,17H2,1-3H3,(H,34,39)(H,36,40)(H,37,41) |
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| InChIKey | ARFWPFMCFOCFND-UHFFFAOYSA-N |
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| XLogP | 2.63 |
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| TPSA | 179.48 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 601.66 |
| LogP ≤ 5 | 2.63 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-cyanobenzoate?
The IUPAC name of [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-cyanobenzoate (CID 73000520) is [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-cyanobenzoate.
What is the SMILES notation for [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-cyanobenzoate?
The canonical SMILES for [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-cyanobenzoate is COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3=O)C(=O)COC(=O)c3ccc(C#N)cc3)cc12.
What is the InChIKey of [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-cyanobenzoate?
The InChIKey is ARFWPFMCFOCFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O7/c1-18(2)13-25(37-31(41)26-15-22-23(35-26)5-4-6-28(22)43-3)30(40)36-24(14-21-11-12-34-29(21)39)27(38)17-44-32(42)20-9-7-19(16-33)8-10-20/h4-10,15,18,21,24-25,35H,11-14,17H2,1-3H3,(H,34,39)(H,36,40)(H,37,41).
What are the key properties of [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-cyanobenzoate?
[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-cyanobenzoate has a molecular weight of 601.66 g/mol, XLogP of 2.63, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-cyanobenzoate is sourced from PubChem (CID 73000520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).