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

C32H38FN5O4 — CID 22864335

IUPAC3-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
SMILESCC(C)(N)CC(=O)N[C@@H]1Cc2cc(F)ccc2CN(Cc2ccc(-c3ccccc3CNC(=O)NCCO)cc2)C1=O
InChIInChI=1S/C32H38FN5O4/c1-32(2,34)17-29(40)37-28-16-25-15-26(33)12-11-24(25)20-38(30(28)41)19-21-7-9-22(10-8-21)27-6-4-3-5-23(27)18-36-31(42)35-13-14-39/h3-12,15,28,39H,13-14,16-20,34H2,1-2H3,(H,37,40)(H2,35,36,42)/t28-/m1/s1
InChIKeyWJGOKADQINTWKR-MUUNZHRXSA-N
MW575.69 g/mol
LogP2.98
Rot. Bonds10

About 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

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 (PubChem CID 22864335) has the molecular formula C32H38FN5O4 and a molecular weight of 575.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID22864335
Molecular FormulaC32H38FN5O4
Molecular Weight575.69 g/mol
Exact Mass575.29
IUPAC Name3-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
SMILESCC(C)(N)CC(=O)N[C@@H]1Cc2cc(F)ccc2CN(Cc2ccc(-c3ccccc3CNC(=O)NCCO)cc2)C1=O
InChIInChI=1S/C32H38FN5O4/c1-32(2,34)17-29(40)37-28-16-25-15-26(33)12-11-24(25)20-38(30(28)41)19-21-7-9-22(10-8-21)27-6-4-3-5-23(27)18-36-31(42)35-13-14-39/h3-12,15,28,39H,13-14,16-20,34H2,1-2H3,(H,37,40)(H2,35,36,42)/t28-/m1/s1
InChIKeyWJGOKADQINTWKR-MUUNZHRXSA-N
XLogP2.98
TPSA136.79 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.69
LogP ≤ 52.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N-[(4R)-7-fluoro-2-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22864234
N-[(4R)-2-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-fluoro-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22864238
3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide
CID 22864317
2-[4-[[4-[(3-amino-3-methylbutanoyl)amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]methyl]phenyl]-N-ethylbenzamide
CID 19430651
3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-4-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide
CID 22864301
3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide
CID 22864316
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
3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3S)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-methylsulfanyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide
CID 22877385
N-[(2R)-8-fluoro-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22864264
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
N-[(3S)-8-fluoro-5-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22877366
N-[(2R)-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22864250

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(N)CC(=O)N[C@@H]1Cc2cc(F)ccc2CN(Cc2ccc(-c3ccccc3CNC(=O)NCCO)cc2)C1=O.
What is the InChIKey of 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?
The InChIKey is WJGOKADQINTWKR-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H38FN5O4/c1-32(2,34)17-29(40)37-28-16-25-15-26(33)12-11-24(25)20-38(30(28)41)19-21-7-9-22(10-8-21)27-6-4-3-5-23(27)18-36-31(42)35-13-14-39/h3-12,15,28,39H,13-14,16-20,34H2,1-2H3,(H,37,40)(H2,35,36,42)/t28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 575.69 g/mol, XLogP of 2.98, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22864335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).