About 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-(methylamino)-4-oxobutanoic acid
4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-(methylamino)-4-oxobutanoic acid (PubChem CID 56835878) has the molecular formula C27H29N5O6
and a molecular weight of 519.56 g/mol. Its IUPAC name is 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-(methylamino)-4-oxobutanoic acid.
Molecular Properties
| Compound Name | 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-(methylamino)-4-oxobutanoic acid |
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| PubChem CID | 56835878 |
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| Molecular Formula | C27H29N5O6 |
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| Molecular Weight | 519.56 g/mol |
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| Exact Mass | 519.21 |
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| IUPAC Name | 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-(methylamino)-4-oxobutanoic acid |
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| SMILES | CNC(CC(=O)O)C(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12 |
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| InChI | InChI=1S/C27H29N5O6/c1-16-15-31(26(37)17-7-4-3-5-8-17)11-12-32(16)27(38)24(35)19-14-29-23-18(19)9-6-10-20(23)30-25(36)21(28-2)13-22(33)34/h3-10,14,16,21,28-29H,11-13,15H2,1-2H3,(H,30,36)(H,33,34)/t16-,21?/m1/s1 |
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| InChIKey | SQDXJLDYXNWTIG-UJONTBEJSA-N |
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| XLogP | 1.72 |
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| TPSA | 151.91 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 519.56 |
| LogP ≤ 5 | 1.72 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Analyze 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-(methylamino)-4-oxobutanoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-(methylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-(methylamino)-4-oxobutanoic acid (CID 56835878) is 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-(methylamino)-4-oxobutanoic acid is CNC(CC(=O)O)C(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.
What is the InChIKey of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-(methylamino)-4-oxobutanoic acid?
The InChIKey is SQDXJLDYXNWTIG-UJONTBEJSA-N. The full InChI is InChI=1S/C27H29N5O6/c1-16-15-31(26(37)17-7-4-3-5-8-17)11-12-32(16)27(38)24(35)19-14-29-23-18(19)9-6-10-20(23)30-25(36)21(28-2)13-22(33)34/h3-10,14,16,21,28-29H,11-13,15H2,1-2H3,(H,30,36)(H,33,34)/t16-,21?/m1/s1.
What are the key properties of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-(methylamino)-4-oxobutanoic acid?
4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 519.56 g/mol, XLogP of 1.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 56835878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).