2-amino-N-[(3R)-1-[[4-[2-[(dimethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide

C31H37N5O3 — CID 11800286

IUPAC2-amino-N-[(3R)-1-[[4-[2-[(dimethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
SMILESCN(C)C(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)N)CCc3ccccc32)cc1
InChIInChI=1S/C31H37N5O3/c1-31(2,32)29(38)34-26-18-17-23-9-6-8-12-27(23)36(28(26)37)20-21-13-15-22(16-14-21)25-11-7-5-10-24(25)19-33-30(39)35(3)4/h5-16,26H,17-20,32H2,1-4H3,(H,33,39)(H,34,38)/t26-/m1/s1
InChIKeyYKUKLOCFDOLXSP-AREMUKBSSA-N
MW527.67 g/mol
LogP3.83
Rot. Bonds7

About 2-amino-N-[(3R)-1-[[4-[2-[(dimethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide

2-amino-N-[(3R)-1-[[4-[2-[(dimethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide (PubChem CID 11800286) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[[4-[2-[(dimethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(3R)-1-[[4-[2-[(dimethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
PubChem CID11800286
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC Name2-amino-N-[(3R)-1-[[4-[2-[(dimethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
SMILESCN(C)C(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)N)CCc3ccccc32)cc1
InChIInChI=1S/C31H37N5O3/c1-31(2,32)29(38)34-26-18-17-23-9-6-8-12-27(23)36(28(26)37)20-21-13-15-22(16-14-21)25-11-7-5-10-24(25)19-33-30(39)35(3)4/h5-16,26H,17-20,32H2,1-4H3,(H,33,39)(H,34,38)/t26-/m1/s1
InChIKeyYKUKLOCFDOLXSP-AREMUKBSSA-N
XLogP3.83
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-amino-N-[(3R)-1-[[4-[2-[(dimethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[[4-[2-[(dimethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(3R)-1-[[4-[2-[(dimethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide (CID 11800286) is 2-amino-N-[(3R)-1-[[4-[2-[(dimethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(3R)-1-[[4-[2-[(dimethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(3R)-1-[[4-[2-[(dimethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide is CN(C)C(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)N)CCc3ccccc32)cc1.
What is the InChIKey of 2-amino-N-[(3R)-1-[[4-[2-[(dimethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide?
The InChIKey is YKUKLOCFDOLXSP-AREMUKBSSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-31(2,32)29(38)34-26-18-17-23-9-6-8-12-27(23)36(28(26)37)20-21-13-15-22(16-14-21)25-11-7-5-10-24(25)19-33-30(39)35(3)4/h5-16,26H,17-20,32H2,1-4H3,(H,33,39)(H,34,38)/t26-/m1/s1.
What are the key properties of 2-amino-N-[(3R)-1-[[4-[2-[(dimethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide?
2-amino-N-[(3R)-1-[[4-[2-[(dimethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide has a molecular weight of 527.67 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R)-1-[[4-[2-[(dimethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 11800286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).