3-amino-N-[(3R)-1-[[3-bromo-2-[2-(methylcarbamoylamino)phenyl]-1-benzothiophen-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

C32H34BrN5O3S — CID 22883260

IUPAC3-amino-N-[(3R)-1-[[3-bromo-2-[2-(methylcarbamoylamino)phenyl]-1-benzothiophen-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
SMILESCNC(=O)Nc1ccccc1-c1sc2ccc(CN3C(=O)[C@H](NC(=O)CC(C)(C)N)CCc4ccccc43)cc2c1Br
InChIInChI=1S/C32H34BrN5O3S/c1-32(2,34)17-27(39)36-24-14-13-20-8-4-7-11-25(20)38(30(24)40)18-19-12-15-26-22(16-19)28(33)29(42-26)21-9-5-6-10-23(21)37-31(41)35-3/h4-12,15-16,24H,13-14,17-18,34H2,1-3H3,(H,36,39)(H2,35,37,41)/t24-/m1/s1
InChIKeyXWEMZHVQYFXFJD-XMMPIXPASA-N
MW648.63 g/mol
LogP6.17
Rot. Bonds7

About 3-amino-N-[(3R)-1-[[3-bromo-2-[2-(methylcarbamoylamino)phenyl]-1-benzothiophen-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

3-amino-N-[(3R)-1-[[3-bromo-2-[2-(methylcarbamoylamino)phenyl]-1-benzothiophen-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (PubChem CID 22883260) has the molecular formula C32H34BrN5O3S and a molecular weight of 648.63 g/mol. Its IUPAC name is 3-amino-N-[(3R)-1-[[3-bromo-2-[2-(methylcarbamoylamino)phenyl]-1-benzothiophen-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[(3R)-1-[[3-bromo-2-[2-(methylcarbamoylamino)phenyl]-1-benzothiophen-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
PubChem CID22883260
Molecular FormulaC32H34BrN5O3S
Molecular Weight648.63 g/mol
Exact Mass647.16
IUPAC Name3-amino-N-[(3R)-1-[[3-bromo-2-[2-(methylcarbamoylamino)phenyl]-1-benzothiophen-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
SMILESCNC(=O)Nc1ccccc1-c1sc2ccc(CN3C(=O)[C@H](NC(=O)CC(C)(C)N)CCc4ccccc43)cc2c1Br
InChIInChI=1S/C32H34BrN5O3S/c1-32(2,34)17-27(39)36-24-14-13-20-8-4-7-11-25(20)38(30(24)40)18-19-12-15-26-22(16-19)28(33)29(42-26)21-9-5-6-10-23(21)37-31(41)35-3/h4-12,15-16,24H,13-14,17-18,34H2,1-3H3,(H,36,39)(H2,35,37,41)/t24-/m1/s1
InChIKeyXWEMZHVQYFXFJD-XMMPIXPASA-N
XLogP6.17
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.63
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-N-[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 18651455
3-amino-N-[(3S)-5-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide
CID 22883236
2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
CID 15234114
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
3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[1-[[2-[2-(methylcarbamoylamino)phenyl]-1H-indol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 67823253
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-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 15383503
3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-oxazol-5-ylmethylamino)butanamide
CID 22854450
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
2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-benzylbenzamide
CID 19025564
3-amino-N-[(3R)-1-[[5-(2-formamidophenyl)thiophen-2-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 54170780

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3R)-1-[[3-bromo-2-[2-(methylcarbamoylamino)phenyl]-1-benzothiophen-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?
The IUPAC name of 3-amino-N-[(3R)-1-[[3-bromo-2-[2-(methylcarbamoylamino)phenyl]-1-benzothiophen-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (CID 22883260) is 3-amino-N-[(3R)-1-[[3-bromo-2-[2-(methylcarbamoylamino)phenyl]-1-benzothiophen-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.
What is the SMILES notation for 3-amino-N-[(3R)-1-[[3-bromo-2-[2-(methylcarbamoylamino)phenyl]-1-benzothiophen-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?
The canonical SMILES for 3-amino-N-[(3R)-1-[[3-bromo-2-[2-(methylcarbamoylamino)phenyl]-1-benzothiophen-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is CNC(=O)Nc1ccccc1-c1sc2ccc(CN3C(=O)[C@H](NC(=O)CC(C)(C)N)CCc4ccccc43)cc2c1Br.
What is the InChIKey of 3-amino-N-[(3R)-1-[[3-bromo-2-[2-(methylcarbamoylamino)phenyl]-1-benzothiophen-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?
The InChIKey is XWEMZHVQYFXFJD-XMMPIXPASA-N. The full InChI is InChI=1S/C32H34BrN5O3S/c1-32(2,34)17-27(39)36-24-14-13-20-8-4-7-11-25(20)38(30(24)40)18-19-12-15-26-22(16-19)28(33)29(42-26)21-9-5-6-10-23(21)37-31(41)35-3/h4-12,15-16,24H,13-14,17-18,34H2,1-3H3,(H,36,39)(H2,35,37,41)/t24-/m1/s1.
What are the key properties of 3-amino-N-[(3R)-1-[[3-bromo-2-[2-(methylcarbamoylamino)phenyl]-1-benzothiophen-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?
3-amino-N-[(3R)-1-[[3-bromo-2-[2-(methylcarbamoylamino)phenyl]-1-benzothiophen-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide has a molecular weight of 648.63 g/mol, XLogP of 6.17, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3R)-1-[[3-bromo-2-[2-(methylcarbamoylamino)phenyl]-1-benzothiophen-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 22883260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).