3-amino-N-[(3R)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]-3-methylbutanamide

C36H41N5O4 — CID 20641383

IUPAC3-amino-N-[(3R)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]-3-methylbutanamide
SMILESCC(C)(N)CC(=O)N[C@@H]1CCc2c(ccc3ccccc23)N(Cc2ccc(-c3ccccc3CNC(=O)NCCO)cc2)C1=O
InChIInChI=1S/C36H41N5O4/c1-36(2,37)21-33(43)40-31-17-16-30-29-10-6-3-7-25(29)15-18-32(30)41(34(31)44)23-24-11-13-26(14-12-24)28-9-5-4-8-27(28)22-39-35(45)38-19-20-42/h3-15,18,31,42H,16-17,19-23,37H2,1-2H3,(H,40,43)(H2,38,39,45)/t31-/m1/s1
InChIKeyYCNBGPUWBQULCC-WJOKGBTCSA-N
MW607.76 g/mol
LogP4.39
Rot. Bonds10

About 3-amino-N-[(3R)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]-3-methylbutanamide

3-amino-N-[(3R)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]-3-methylbutanamide (PubChem CID 20641383) has the molecular formula C36H41N5O4 and a molecular weight of 607.76 g/mol. Its IUPAC name is 3-amino-N-[(3R)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[(3R)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]-3-methylbutanamide
PubChem CID20641383
Molecular FormulaC36H41N5O4
Molecular Weight607.76 g/mol
Exact Mass607.32
IUPAC Name3-amino-N-[(3R)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]-3-methylbutanamide
SMILESCC(C)(N)CC(=O)N[C@@H]1CCc2c(ccc3ccccc23)N(Cc2ccc(-c3ccccc3CNC(=O)NCCO)cc2)C1=O
InChIInChI=1S/C36H41N5O4/c1-36(2,37)21-33(43)40-31-17-16-30-29-10-6-3-7-25(29)15-18-32(30)41(34(31)44)23-24-11-13-26(14-12-24)28-9-5-4-8-27(28)22-39-35(45)38-19-20-42/h3-15,18,31,42H,16-17,19-23,37H2,1-2H3,(H,40,43)(H2,38,39,45)/t31-/m1/s1
InChIKeyYCNBGPUWBQULCC-WJOKGBTCSA-N
XLogP4.39
TPSA136.79 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.76
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl]-3-methylbutanamide
CID 20641411
2-amino-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
CID 22877258
3-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 22877311
3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 22854396
3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 22854394
3-amino-N-[(4R)-7-fluoro-2-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-methylbutanamide
CID 22864335
2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-benzylbenzamide
CID 19025564
N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide;N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide;N-[[2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
CID 88508342
N-[(3R)-1-[[4-[2-[(cyclopropylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 70189362
3-(1-benzofuran-2-ylmethylamino)-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 22854442
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-[(4-methoxyphenyl)methyl]benzamide
CID 19025583

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3R)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]-3-methylbutanamide?
The IUPAC name of 3-amino-N-[(3R)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]-3-methylbutanamide (CID 20641383) is 3-amino-N-[(3R)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]-3-methylbutanamide.
What is the SMILES notation for 3-amino-N-[(3R)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]-3-methylbutanamide?
The canonical SMILES for 3-amino-N-[(3R)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]-3-methylbutanamide is CC(C)(N)CC(=O)N[C@@H]1CCc2c(ccc3ccccc23)N(Cc2ccc(-c3ccccc3CNC(=O)NCCO)cc2)C1=O.
What is the InChIKey of 3-amino-N-[(3R)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]-3-methylbutanamide?
The InChIKey is YCNBGPUWBQULCC-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H41N5O4/c1-36(2,37)21-33(43)40-31-17-16-30-29-10-6-3-7-25(29)15-18-32(30)41(34(31)44)23-24-11-13-26(14-12-24)28-9-5-4-8-27(28)22-39-35(45)38-19-20-42/h3-15,18,31,42H,16-17,19-23,37H2,1-2H3,(H,40,43)(H2,38,39,45)/t31-/m1/s1.
What are the key properties of 3-amino-N-[(3R)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]-3-methylbutanamide?
3-amino-N-[(3R)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]-3-methylbutanamide has a molecular weight of 607.76 g/mol, XLogP of 4.39, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3R)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 20641383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).