2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid

C27H28N2O3 — CID 21478457

IUPAC2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid
SMILESO=C(O)C(CCc1ccccc1)NC1CCc2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H28N2O3/c30-26-23(28-24(27(31)32)17-15-20-9-3-1-4-10-20)18-16-22-13-7-8-14-25(22)29(26)19-21-11-5-2-6-12-21/h1-14,23-24,28H,15-19H2,(H,31,32)
InChIKeyFGDDVOLXHUHFMQ-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.21
Rot. Bonds8

About 2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid

2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid (PubChem CID 21478457) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid
PubChem CID21478457
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid
SMILESO=C(O)C(CCc1ccccc1)NC1CCc2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H28N2O3/c30-26-23(28-24(27(31)32)17-15-20-9-3-1-4-10-20)18-16-22-13-7-8-14-25(22)29(26)19-21-11-5-2-6-12-21/h1-14,23-24,28H,15-19H2,(H,31,32)
InChIKeyFGDDVOLXHUHFMQ-UHFFFAOYSA-N
XLogP4.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516
(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
2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoic acid
CID 101223542
(2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid
CID 67716839
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 66746620
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid chloride
CID 71296885
2-[(3R)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;hydrochloride
CID 56924237
2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid
CID 70448850
(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide
CID 67716960
2-[(3S)-3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;methanesulfonic acid
CID 175073812
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-5-phenylpentan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 58153627

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid?
The IUPAC name of 2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid (CID 21478457) is 2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid is O=C(O)C(CCc1ccccc1)NC1CCc2ccccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of 2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid?
The InChIKey is FGDDVOLXHUHFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c30-26-23(28-24(27(31)32)17-15-20-9-3-1-4-10-20)18-16-22-13-7-8-14-25(22)29(26)19-21-11-5-2-6-12-21/h1-14,23-24,28H,15-19H2,(H,31,32).
What are the key properties of 2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid?
2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid has a molecular weight of 428.53 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 21478457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).