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

C33H40FN5O4 — CID 22864238

IUPACN-[(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
SMILESC[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1Cc2cc(F)ccc2CN(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O
InChIInChI=1S/C33H40FN5O4/c1-21(40)17-37-33(2,3)16-30(41)38-29-15-26-14-27(34)13-12-25(26)20-39(31(29)42)19-22-8-10-23(11-9-22)28-7-5-4-6-24(28)18-36-32(35)43/h4-14,21,29,37,40H,15-20H2,1-3H3,(H,38,41)(H3,35,36,43)/t21-,29-/m1/s1
InChIKeyQXZDPARDWGPYOP-ONOMSOESSA-N
MW589.71 g/mol
LogP3.37
Rot. Bonds11

About 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

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 (PubChem CID 22864238) has the molecular formula C33H40FN5O4 and a molecular weight of 589.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID22864238
Molecular FormulaC33H40FN5O4
Molecular Weight589.71 g/mol
Exact Mass589.31
IUPAC NameN-[(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
SMILESC[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1Cc2cc(F)ccc2CN(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O
InChIInChI=1S/C33H40FN5O4/c1-21(40)17-37-33(2,3)16-30(41)38-29-15-26-14-27(34)13-12-25(26)20-39(31(29)42)19-22-8-10-23(11-9-22)28-7-5-4-6-24(28)18-36-32(35)43/h4-14,21,29,37,40H,15-20H2,1-3H3,(H,38,41)(H3,35,36,43)/t21-,29-/m1/s1
InChIKeyQXZDPARDWGPYOP-ONOMSOESSA-N
XLogP3.37
TPSA136.79 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.71
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

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
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
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
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
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-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide
CID 22877372
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
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
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
N-[(3S)-8-fluoro-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22854761
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-(carbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22850171

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1Cc2cc(F)ccc2CN(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O.
What is the InChIKey of 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?
The InChIKey is QXZDPARDWGPYOP-ONOMSOESSA-N. The full InChI is InChI=1S/C33H40FN5O4/c1-21(40)17-37-33(2,3)16-30(41)38-29-15-26-14-27(34)13-12-25(26)20-39(31(29)42)19-22-8-10-23(11-9-22)28-7-5-4-6-24(28)18-36-32(35)43/h4-14,21,29,37,40H,15-20H2,1-3H3,(H,38,41)(H3,35,36,43)/t21-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 589.71 g/mol, XLogP of 3.37, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22864238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).