About [2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-4-methylpentyl]carbamic acid
[2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-4-methylpentyl]carbamic acid (PubChem CID 11466679) has the molecular formula C32H37N3O4
and a molecular weight of 527.67 g/mol. Its IUPAC name is [2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-4-methylpentyl]carbamic acid.
Molecular Properties
| Compound Name | [2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-4-methylpentyl]carbamic acid |
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| PubChem CID | 11466679 |
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| Molecular Formula | C32H37N3O4 |
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| Molecular Weight | 527.67 g/mol |
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| Exact Mass | 527.28 |
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| IUPAC Name | [2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-4-methylpentyl]carbamic acid |
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| SMILES | CC(C)CC(CNC(=O)O)C(=O)NC(C(=O)N(C)C1Cc2ccccc2C1)c1ccc(-c2ccccc2)cc1 |
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| InChI | InChI=1S/C32H37N3O4/c1-21(2)17-27(20-33-32(38)39)30(36)34-29(24-15-13-23(14-16-24)22-9-5-4-6-10-22)31(37)35(3)28-18-25-11-7-8-12-26(25)19-28/h4-16,21,27-29,33H,17-20H2,1-3H3,(H,34,36)(H,38,39) |
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| InChIKey | BAXFLTVFQYZYRQ-UHFFFAOYSA-N |
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| XLogP | 5.07 |
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| TPSA | 98.74 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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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 | 527.67 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of [2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-4-methylpentyl]carbamic acid?
The IUPAC name of [2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-4-methylpentyl]carbamic acid (CID 11466679) is [2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-4-methylpentyl]carbamic acid.
What is the SMILES notation for [2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-4-methylpentyl]carbamic acid?
The canonical SMILES for [2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-4-methylpentyl]carbamic acid is CC(C)CC(CNC(=O)O)C(=O)NC(C(=O)N(C)C1Cc2ccccc2C1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-4-methylpentyl]carbamic acid?
The InChIKey is BAXFLTVFQYZYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-21(2)17-27(20-33-32(38)39)30(36)34-29(24-15-13-23(14-16-24)22-9-5-4-6-10-22)31(37)35(3)28-18-25-11-7-8-12-26(25)19-28/h4-16,21,27-29,33H,17-20H2,1-3H3,(H,34,36)(H,38,39).
What are the key properties of [2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-4-methylpentyl]carbamic acid?
[2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-4-methylpentyl]carbamic acid has a molecular weight of 527.67 g/mol, XLogP of 5.07, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-4-methylpentyl]carbamic acid is sourced from PubChem (CID 11466679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).