(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide

C26H28N4O2 — CID 67716960

IUPAC(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC1CCc2ccccc2N(Cc2ccc(N)cc2)C1=O
InChIInChI=1S/C26H28N4O2/c27-21-13-10-19(11-14-21)17-30-24-9-5-4-8-20(24)12-15-22(26(30)32)29-23(25(28)31)16-18-6-2-1-3-7-18/h1-11,13-14,22-23,29H,12,15-17,27H2,(H2,28,31)/t22?,23-/m0/s1
InChIKeyWQWPESUENKDFBF-WCSIJFPASA-N
MW428.54 g/mol
LogP2.80
Rot. Bonds7

About (2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide

(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide (PubChem CID 67716960) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide
PubChem CID67716960
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC1CCc2ccccc2N(Cc2ccc(N)cc2)C1=O
InChIInChI=1S/C26H28N4O2/c27-21-13-10-19(11-14-21)17-30-24-9-5-4-8-20(24)12-15-22(26(30)32)29-23(25(28)31)16-18-6-2-1-3-7-18/h1-11,13-14,22-23,29H,12,15-17,27H2,(H2,28,31)/t22?,23-/m0/s1
InChIKeyWQWPESUENKDFBF-WCSIJFPASA-N
XLogP2.80
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide
CID 67716816
(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-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid
CID 21478457
(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)-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)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516
ethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate
CID 21478493
3-amino-N-[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 18651455
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
(2S)-2-[[5-[(4-aminophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid
CID 67713999
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide (CID 67716960) is (2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide is NC(=O)[C@H](Cc1ccccc1)NC1CCc2ccccc2N(Cc2ccc(N)cc2)C1=O.
What is the InChIKey of (2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide?
The InChIKey is WQWPESUENKDFBF-WCSIJFPASA-N. The full InChI is InChI=1S/C26H28N4O2/c27-21-13-10-19(11-14-21)17-30-24-9-5-4-8-20(24)12-15-22(26(30)32)29-23(25(28)31)16-18-6-2-1-3-7-18/h1-11,13-14,22-23,29H,12,15-17,27H2,(H2,28,31)/t22?,23-/m0/s1.
What are the key properties of (2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide?
(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide has a molecular weight of 428.54 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide is sourced from PubChem (CID 67716960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).