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

C30H40N2O3 — CID 21478458

IUPAC4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid
SMILESCC(C)c1ccc(CN2C(=O)C(NC(CCC3CCCCC3)C(=O)O)CCc3ccccc32)cc1
InChIInChI=1S/C30H40N2O3/c1-21(2)24-15-12-23(13-16-24)20-32-28-11-7-6-10-25(28)17-19-26(29(32)33)31-27(30(34)35)18-14-22-8-4-3-5-9-22/h6-7,10-13,15-16,21-22,26-27,31H,3-5,8-9,14,17-20H2,1-2H3,(H,34,35)
InChIKeyRVGGKVQQGBKJNN-UHFFFAOYSA-N
MW476.66 g/mol
LogP6.06
Rot. Bonds9

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

4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid (PubChem CID 21478458) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid
PubChem CID21478458
Molecular FormulaC30H40N2O3
Molecular Weight476.66 g/mol
Exact Mass476.30
IUPAC Name4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid
SMILESCC(C)c1ccc(CN2C(=O)C(NC(CCC3CCCCC3)C(=O)O)CCc3ccccc32)cc1
InChIInChI=1S/C30H40N2O3/c1-21(2)24-15-12-23(13-16-24)20-32-28-11-7-6-10-25(28)17-19-26(29(32)33)31-27(30(34)35)18-14-22-8-4-3-5-9-22/h6-7,10-13,15-16,21-22,26-27,31H,3-5,8-9,14,17-20H2,1-2H3,(H,34,35)
InChIKeyRVGGKVQQGBKJNN-UHFFFAOYSA-N
XLogP6.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid?
The IUPAC name of 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid (CID 21478458) is 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid.
What is the SMILES notation for 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid?
The canonical SMILES for 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid is CC(C)c1ccc(CN2C(=O)C(NC(CCC3CCCCC3)C(=O)O)CCc3ccccc32)cc1.
What is the InChIKey of 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid?
The InChIKey is RVGGKVQQGBKJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-21(2)24-15-12-23(13-16-24)20-32-28-11-7-6-10-25(28)17-19-26(29(32)33)31-27(30(34)35)18-14-22-8-4-3-5-9-22/h6-7,10-13,15-16,21-22,26-27,31H,3-5,8-9,14,17-20H2,1-2H3,(H,34,35).
What are the key properties of 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid?
4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid has a molecular weight of 476.66 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid is sourced from PubChem (CID 21478458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).