4-cyclohexyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid

C28H36N2O3 — CID 21478462

IUPAC4-cyclohexyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid
SMILESCc1ccc(CN2C(=O)C(NC(CCC3CCCCC3)C(=O)O)CCc3ccccc32)cc1
InChIInChI=1S/C28H36N2O3/c1-20-11-13-22(14-12-20)19-30-26-10-6-5-9-23(26)16-18-24(27(30)31)29-25(28(32)33)17-15-21-7-3-2-4-8-21/h5-6,9-14,21,24-25,29H,2-4,7-8,15-19H2,1H3,(H,32,33)
InChIKeySGQKBXPCYVNZDX-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.25
Rot. Bonds8

About 4-cyclohexyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid

4-cyclohexyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid (PubChem CID 21478462) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 4-cyclohexyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-cyclohexyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid
PubChem CID21478462
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name4-cyclohexyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid
SMILESCc1ccc(CN2C(=O)C(NC(CCC3CCCCC3)C(=O)O)CCc3ccccc32)cc1
InChIInChI=1S/C28H36N2O3/c1-20-11-13-22(14-12-20)19-30-26-10-6-5-9-23(26)16-18-24(27(30)31)29-25(28(32)33)17-15-21-7-3-2-4-8-21/h5-6,9-14,21,24-25,29H,2-4,7-8,15-19H2,1H3,(H,32,33)
InChIKeySGQKBXPCYVNZDX-UHFFFAOYSA-N
XLogP5.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid?
The IUPAC name of 4-cyclohexyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid (CID 21478462) is 4-cyclohexyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid.
What is the SMILES notation for 4-cyclohexyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid?
The canonical SMILES for 4-cyclohexyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid is Cc1ccc(CN2C(=O)C(NC(CCC3CCCCC3)C(=O)O)CCc3ccccc32)cc1.
What is the InChIKey of 4-cyclohexyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid?
The InChIKey is SGQKBXPCYVNZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-20-11-13-22(14-12-20)19-30-26-10-6-5-9-23(26)16-18-24(27(30)31)29-25(28(32)33)17-15-21-7-3-2-4-8-21/h5-6,9-14,21,24-25,29H,2-4,7-8,15-19H2,1H3,(H,32,33).
What are the key properties of 4-cyclohexyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid?
4-cyclohexyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid has a molecular weight of 448.61 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid is sourced from PubChem (CID 21478462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).