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

C29H33N5O3 — CID 11799531

IUPAC2-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O
InChIInChI=1S/C29H33N5O3/c1-29(2,31)27(36)33-24-16-15-21-7-4-6-10-25(21)34(26(24)35)18-19-11-13-20(14-12-19)23-9-5-3-8-22(23)17-32-28(30)37/h3-14,24H,15-18,31H2,1-2H3,(H,33,36)(H3,30,32,37)/t24-/m1/s1
InChIKeyRHDDWCXSTHIFMH-XMMPIXPASA-N
MW499.62 g/mol
LogP3.22
Rot. Bonds7

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

2-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide (PubChem CID 11799531) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)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-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
PubChem CID11799531
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name2-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O
InChIInChI=1S/C29H33N5O3/c1-29(2,31)27(36)33-24-16-15-21-7-4-6-10-25(21)34(26(24)35)18-19-11-13-20(14-12-19)23-9-5-3-8-22(23)17-32-28(30)37/h3-14,24H,15-18,31H2,1-2H3,(H,33,36)(H3,30,32,37)/t24-/m1/s1
InChIKeyRHDDWCXSTHIFMH-XMMPIXPASA-N
XLogP3.22
TPSA130.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)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-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide (CID 11799531) is 2-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)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-[(carbamoylamino)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-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide is CC(C)(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O.
What is the InChIKey of 2-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide?
The InChIKey is RHDDWCXSTHIFMH-XMMPIXPASA-N. The full InChI is InChI=1S/C29H33N5O3/c1-29(2,31)27(36)33-24-16-15-21-7-4-6-10-25(21)34(26(24)35)18-19-11-13-20(14-12-19)23-9-5-3-8-22(23)17-32-28(30)37/h3-14,24H,15-18,31H2,1-2H3,(H,33,36)(H3,30,32,37)/t24-/m1/s1.
What are the key properties of 2-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide?
2-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide has a molecular weight of 499.62 g/mol, XLogP of 3.22, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 11799531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).