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

C29H32N2O3 — CID 67716839

IUPAC(2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid
SMILESCC(C)c1ccc(CN2C(=O)C(N[C@H](Cc3ccccc3)C(=O)O)CCc3ccccc32)cc1
InChIInChI=1S/C29H32N2O3/c1-20(2)23-14-12-22(13-15-23)19-31-27-11-7-6-10-24(27)16-17-25(28(31)32)30-26(29(33)34)18-21-8-4-3-5-9-21/h3-15,20,25-26,30H,16-19H2,1-2H3,(H,33,34)/t25?,26-/m1/s1
InChIKeyROLLHVYEFUNZBS-FXDYGKIASA-N
MW456.59 g/mol
LogP4.94
Rot. Bonds8

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

(2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid (PubChem CID 67716839) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is (2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid
PubChem CID67716839
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name(2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid
SMILESCC(C)c1ccc(CN2C(=O)C(N[C@H](Cc3ccccc3)C(=O)O)CCc3ccccc32)cc1
InChIInChI=1S/C29H32N2O3/c1-20(2)23-14-12-22(13-15-23)19-31-27-11-7-6-10-24(27)16-17-25(28(31)32)30-26(29(33)34)18-21-8-4-3-5-9-21/h3-15,20,25-26,30H,16-19H2,1-2H3,(H,33,34)/t25?,26-/m1/s1
InChIKeyROLLHVYEFUNZBS-FXDYGKIASA-N
XLogP4.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid
CID 67713877
(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide
CID 67716960
2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid
CID 21478457
ethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate
CID 21478493
(2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide
CID 22870510
(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide
CID 67716816
(2S)-N-hydroxy-2-[[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide
CID 22878802
(2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid
CID 22870499
3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 21478504
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516
(2R)-3-cyclohexyl-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid
CID 22870483
(2R)-3-cyclohexyl-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid
CID 67791120

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid (CID 67716839) is (2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid is CC(C)c1ccc(CN2C(=O)C(N[C@H](Cc3ccccc3)C(=O)O)CCc3ccccc32)cc1.
What is the InChIKey of (2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid?
The InChIKey is ROLLHVYEFUNZBS-FXDYGKIASA-N. The full InChI is InChI=1S/C29H32N2O3/c1-20(2)23-14-12-22(13-15-23)19-31-27-11-7-6-10-24(27)16-17-25(28(31)32)30-26(29(33)34)18-21-8-4-3-5-9-21/h3-15,20,25-26,30H,16-19H2,1-2H3,(H,33,34)/t25?,26-/m1/s1.
What are the key properties of (2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid?
(2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid has a molecular weight of 456.59 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 67716839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).