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

C36H38N4O3 — CID 19025564

IUPAC2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-benzylbenzamide
SMILESCC(C)(N)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(=O)NCc3ccccc3)cc2)C1=O
InChIInChI=1S/C36H38N4O3/c1-36(2,37)22-33(41)39-31-21-20-28-12-6-9-15-32(28)40(35(31)43)24-26-16-18-27(19-17-26)29-13-7-8-14-30(29)34(42)38-23-25-10-4-3-5-11-25/h3-19,31H,20-24,37H2,1-2H3,(H,38,42)(H,39,41)
InChIKeyNFFFPCWDWVJSAZ-UHFFFAOYSA-N
MW574.73 g/mol
LogP5.38
Rot. Bonds9

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

2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-benzylbenzamide (PubChem CID 19025564) has the molecular formula C36H38N4O3 and a molecular weight of 574.73 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-benzylbenzamide.

Molecular Properties

Compound Name2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-benzylbenzamide
PubChem CID19025564
Molecular FormulaC36H38N4O3
Molecular Weight574.73 g/mol
Exact Mass574.29
IUPAC Name2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-benzylbenzamide
SMILESCC(C)(N)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(=O)NCc3ccccc3)cc2)C1=O
InChIInChI=1S/C36H38N4O3/c1-36(2,37)22-33(41)39-31-21-20-28-12-6-9-15-32(28)40(35(31)43)24-26-16-18-27(19-17-26)29-13-7-8-14-30(29)34(42)38-23-25-10-4-3-5-11-25/h3-19,31H,20-24,37H2,1-2H3,(H,38,42)(H,39,41)
InChIKeyNFFFPCWDWVJSAZ-UHFFFAOYSA-N
XLogP5.38
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-benzylbenzamide?
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-benzylbenzamide (CID 19025564) is 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-benzylbenzamide.
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-benzylbenzamide?
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-benzylbenzamide is CC(C)(N)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(=O)NCc3ccccc3)cc2)C1=O.
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-benzylbenzamide?
The InChIKey is NFFFPCWDWVJSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O3/c1-36(2,37)22-33(41)39-31-21-20-28-12-6-9-15-32(28)40(35(31)43)24-26-16-18-27(19-17-26)29-13-7-8-14-30(29)34(42)38-23-25-10-4-3-5-11-25/h3-19,31H,20-24,37H2,1-2H3,(H,38,42)(H,39,41).
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-benzylbenzamide?
2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-benzylbenzamide has a molecular weight of 574.73 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 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-benzylbenzamide is sourced from PubChem (CID 19025564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).