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

C29H32N4O3 — CID 15234114

IUPAC2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
SMILESCC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(N)=O)cc2)C1=O
InChIInChI=1S/C29H32N4O3/c1-29(2,31)17-26(34)32-24-16-15-21-7-3-6-10-25(21)33(28(24)36)18-19-11-13-20(14-12-19)22-8-4-5-9-23(22)27(30)35/h3-14,24H,15-18,31H2,1-2H3,(H2,30,35)(H,32,34)/t24-/m1/s1
InChIKeyONKLONLCAMAVMQ-XMMPIXPASA-N
MW484.60 g/mol
LogP3.54
Rot. Bonds7

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

2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide (PubChem CID 15234114) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound Name2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
PubChem CID15234114
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
SMILESCC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(N)=O)cc2)C1=O
InChIInChI=1S/C29H32N4O3/c1-29(2,31)17-26(34)32-24-16-15-21-7-3-6-10-25(21)33(28(24)36)18-19-11-13-20(14-12-19)22-8-4-5-9-23(22)27(30)35/h3-14,24H,15-18,31H2,1-2H3,(H2,30,35)(H,32,34)/t24-/m1/s1
InChIKeyONKLONLCAMAVMQ-XMMPIXPASA-N
XLogP3.54
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide?
The IUPAC name of 2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide (CID 15234114) is 2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide.
What is the SMILES notation for 2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide?
The canonical SMILES for 2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide is CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(N)=O)cc2)C1=O.
What is the InChIKey of 2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide?
The InChIKey is ONKLONLCAMAVMQ-XMMPIXPASA-N. The full InChI is InChI=1S/C29H32N4O3/c1-29(2,31)17-26(34)32-24-16-15-21-7-3-6-10-25(21)33(28(24)36)18-19-11-13-20(14-12-19)22-8-4-5-9-23(22)27(30)35/h3-14,24H,15-18,31H2,1-2H3,(H2,30,35)(H,32,34)/t24-/m1/s1.
What are the key properties of 2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide?
2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide has a molecular weight of 484.60 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 15234114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).