2-[[1-[(4-tert-butylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid

C31H42N2O3 — CID 21478464

IUPAC2-[[1-[(4-tert-butylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
SMILESCC(C)(C)c1ccc(CN2C(=O)C(NC(CCC3CCCCC3)C(=O)O)CCc3ccccc32)cc1
InChIInChI=1S/C31H42N2O3/c1-31(2,3)25-17-13-23(14-18-25)21-33-28-12-8-7-11-24(28)16-20-26(29(33)34)32-27(30(35)36)19-15-22-9-5-4-6-10-22/h7-8,11-14,17-18,22,26-27,32H,4-6,9-10,15-16,19-21H2,1-3H3,(H,35,36)
InChIKeySBJGDYCQASIOOZ-UHFFFAOYSA-N
MW490.69 g/mol
LogP6.24
Rot. Bonds8

About 2-[[1-[(4-tert-butylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid

2-[[1-[(4-tert-butylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid (PubChem CID 21478464) has the molecular formula C31H42N2O3 and a molecular weight of 490.69 g/mol. Its IUPAC name is 2-[[1-[(4-tert-butylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[(4-tert-butylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
PubChem CID21478464
Molecular FormulaC31H42N2O3
Molecular Weight490.69 g/mol
Exact Mass490.32
IUPAC Name2-[[1-[(4-tert-butylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
SMILESCC(C)(C)c1ccc(CN2C(=O)C(NC(CCC3CCCCC3)C(=O)O)CCc3ccccc32)cc1
InChIInChI=1S/C31H42N2O3/c1-31(2,3)25-17-13-23(14-18-25)21-33-28-12-8-7-11-24(28)16-20-26(29(33)34)32-27(30(35)36)19-15-22-9-5-4-6-10-22/h7-8,11-14,17-18,22,26-27,32H,4-6,9-10,15-16,19-21H2,1-3H3,(H,35,36)
InChIKeySBJGDYCQASIOOZ-UHFFFAOYSA-N
XLogP6.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-tert-butylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
The IUPAC name of 2-[[1-[(4-tert-butylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid (CID 21478464) is 2-[[1-[(4-tert-butylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid.
What is the SMILES notation for 2-[[1-[(4-tert-butylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
The canonical SMILES for 2-[[1-[(4-tert-butylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid is CC(C)(C)c1ccc(CN2C(=O)C(NC(CCC3CCCCC3)C(=O)O)CCc3ccccc32)cc1.
What is the InChIKey of 2-[[1-[(4-tert-butylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
The InChIKey is SBJGDYCQASIOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O3/c1-31(2,3)25-17-13-23(14-18-25)21-33-28-12-8-7-11-24(28)16-20-26(29(33)34)32-27(30(35)36)19-15-22-9-5-4-6-10-22/h7-8,11-14,17-18,22,26-27,32H,4-6,9-10,15-16,19-21H2,1-3H3,(H,35,36).
What are the key properties of 2-[[1-[(4-tert-butylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
2-[[1-[(4-tert-butylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid has a molecular weight of 490.69 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-tert-butylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid is sourced from PubChem (CID 21478464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).