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

C33H40N4O3 — CID 19025572

IUPAC2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccccc1-c1ccc(CN2C(=O)C(NC(=O)CC(C)(C)N)CCc3ccccc32)cc1
InChIInChI=1S/C33H40N4O3/c1-5-36(6-2)31(39)27-13-9-8-12-26(27)24-17-15-23(16-18-24)22-37-29-14-10-7-11-25(29)19-20-28(32(37)40)35-30(38)21-33(3,4)34/h7-18,28H,5-6,19-22,34H2,1-4H3,(H,35,38)
InChIKeyHJEOKORJJXOAHY-UHFFFAOYSA-N
MW540.71 g/mol
LogP4.93
Rot. Bonds9

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

2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N,N-diethylbenzamide (PubChem CID 19025572) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N,N-diethylbenzamide
PubChem CID19025572
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC Name2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccccc1-c1ccc(CN2C(=O)C(NC(=O)CC(C)(C)N)CCc3ccccc32)cc1
InChIInChI=1S/C33H40N4O3/c1-5-36(6-2)31(39)27-13-9-8-12-26(27)24-17-15-23(16-18-24)22-37-29-14-10-7-11-25(29)19-20-28(32(37)40)35-30(38)21-33(3,4)34/h7-18,28H,5-6,19-22,34H2,1-4H3,(H,35,38)
InChIKeyHJEOKORJJXOAHY-UHFFFAOYSA-N
XLogP4.93
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
CID 15234114
2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-benzylbenzamide
CID 19025564
tert-butyl 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate
CID 67811559
3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 15293945
2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 19025583
3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 15383503
3-amino-N-[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 18651455
3-amino-3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 15293947
3-amino-3-methyl-N-[(3R)-1-[[4-[2-(1,2,4-oxadiazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 57391451
3-amino-N-[(3R)-1-[[4-[2-[1-(2-hydroxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 18651443
2-[4-[[6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide
CID 19067076
tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 19025556

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N,N-diethylbenzamide?
The IUPAC name of 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N,N-diethylbenzamide (CID 19025572) is 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N,N-diethylbenzamide.
What is the SMILES notation for 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N,N-diethylbenzamide?
The canonical SMILES for 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccccc1-c1ccc(CN2C(=O)C(NC(=O)CC(C)(C)N)CCc3ccccc32)cc1.
What is the InChIKey of 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N,N-diethylbenzamide?
The InChIKey is HJEOKORJJXOAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-5-36(6-2)31(39)27-13-9-8-12-26(27)24-17-15-23(16-18-24)22-37-29-14-10-7-11-25(29)19-20-28(32(37)40)35-30(38)21-33(3,4)34/h7-18,28H,5-6,19-22,34H2,1-4H3,(H,35,38).
What are the key properties of 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N,N-diethylbenzamide?
2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N,N-diethylbenzamide has a molecular weight of 540.71 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N,N-diethylbenzamide is sourced from PubChem (CID 19025572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).