2-[3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]iminomethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

C25H28N2O5 — CID 156812711

IUPAC2-[3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]iminomethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)/N=C/C1CCc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C25H28N2O5/c1-2-32-25(31)21(15-12-18-8-4-3-5-9-18)26-16-20-14-13-19-10-6-7-11-22(19)27(24(20)30)17-23(28)29/h3-11,16,20-21H,2,12-15,17H2,1H3,(H,28,29)/b26-16+/t20?,21-/m0/s1
InChIKeyWZZJOFSXBHOKTI-LAZHXEQWSA-N
MW436.51 g/mol
LogP3.30
Rot. Bonds9

About 2-[3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]iminomethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

2-[3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]iminomethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid (PubChem CID 156812711) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]iminomethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]iminomethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
PubChem CID156812711
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name2-[3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]iminomethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)/N=C/C1CCc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C25H28N2O5/c1-2-32-25(31)21(15-12-18-8-4-3-5-9-18)26-16-20-14-13-19-10-6-7-11-22(19)27(24(20)30)17-23(28)29/h3-11,16,20-21H,2,12-15,17H2,1H3,(H,28,29)/b26-16+/t20?,21-/m0/s1
InChIKeyWZZJOFSXBHOKTI-LAZHXEQWSA-N
XLogP3.30
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]iminomethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic 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

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-[(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-4-phenylbutan-2-yl]amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid;hydrochloride
CID 13338738
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
2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 70876163
2-[(3S)-3-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 166603987
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516
2-[3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 67935682
2-[(3S)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride
CID 70046819
(3S)-1-ethyl-3-[[(2R)-4-phenylbutan-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one
CID 59047433

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]iminomethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
The IUPAC name of 2-[3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]iminomethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid (CID 156812711) is 2-[3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]iminomethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]iminomethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]iminomethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid is CCOC(=O)[C@H](CCc1ccccc1)/N=C/C1CCc2ccccc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-[3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]iminomethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
The InChIKey is WZZJOFSXBHOKTI-LAZHXEQWSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-2-32-25(31)21(15-12-18-8-4-3-5-9-18)26-16-20-14-13-19-10-6-7-11-22(19)27(24(20)30)17-23(28)29/h3-11,16,20-21H,2,12-15,17H2,1H3,(H,28,29)/b26-16+/t20?,21-/m0/s1.
What are the key properties of 2-[3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]iminomethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
2-[3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]iminomethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid has a molecular weight of 436.51 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]iminomethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid is sourced from PubChem (CID 156812711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).