(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-ylidene)amino]-1-oxopropan-2-yl]butanamide

C19H25N3O4 — CID 142464872

IUPAC(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-ylidene)amino]-1-oxopropan-2-yl]butanamide
SMILESCC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)/N=C1\C(=O)N(C)CCc2ccccc21
InChIInChI=1S/C19H25N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,16,23H,9-10H2,1-4H3,(H,20,25)/b21-15-/t12-,16-/m0/s1
InChIKeySUQPJBRJEINWGK-VSPUHIHLSA-N
MW359.43 g/mol
LogP0.54
Rot. Bonds4

About (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-ylidene)amino]-1-oxopropan-2-yl]butanamide

(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-ylidene)amino]-1-oxopropan-2-yl]butanamide (PubChem CID 142464872) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-ylidene)amino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-ylidene)amino]-1-oxopropan-2-yl]butanamide
PubChem CID142464872
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-ylidene)amino]-1-oxopropan-2-yl]butanamide
SMILESCC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)/N=C1\C(=O)N(C)CCc2ccccc21
InChIInChI=1S/C19H25N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,16,23H,9-10H2,1-4H3,(H,20,25)/b21-15-/t12-,16-/m0/s1
InChIKeySUQPJBRJEINWGK-VSPUHIHLSA-N
XLogP0.54
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-ylidene)amino]-1-oxopropan-2-yl]butanamide 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

(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
CID 70641742
ethane;2-methyl-3,4-dihydroisoquinolin-1-one
CID 91447303
5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one
CID 54713335
(5Z)-5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one
CID 54723290
(2S)-2-hydroxy-3-methyl-N-[(1R)-1-phenylethyl]butanamide
CID 131853954
(2S)-2-hydroxy-3-methyl-N-[1-[[(3S)-1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl]amino]-1-oxopropan-2-yl]butanamide
CID 118252625
8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 3312380
(2S)-2-amino-3,3-dimethyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)butanamide
CID 119801528
2-tert-butyl-3,4-dihydroisoquinolin-1-one
CID 23591920
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326
tris((2R,5S)-2-deuterio-N-[(1S)-5,5-dideuterio-3-methyl-2-oxo-1,4-dihydro-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide);bis((2R,5S)-2-deuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide);tetrakis((2R,5S)-2,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide)
CID 159777637
2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one
CID 14738347

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-ylidene)amino]-1-oxopropan-2-yl]butanamide?
The IUPAC name of (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-ylidene)amino]-1-oxopropan-2-yl]butanamide (CID 142464872) is (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-ylidene)amino]-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-ylidene)amino]-1-oxopropan-2-yl]butanamide?
The canonical SMILES for (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-ylidene)amino]-1-oxopropan-2-yl]butanamide is CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)/N=C1\C(=O)N(C)CCc2ccccc21.
What is the InChIKey of (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-ylidene)amino]-1-oxopropan-2-yl]butanamide?
The InChIKey is SUQPJBRJEINWGK-VSPUHIHLSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,16,23H,9-10H2,1-4H3,(H,20,25)/b21-15-/t12-,16-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-ylidene)amino]-1-oxopropan-2-yl]butanamide?
(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-ylidene)amino]-1-oxopropan-2-yl]butanamide has a molecular weight of 359.43 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-ylidene)amino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 142464872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).