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

C35H44FN5O5 — CID 22864234

IUPACN-[(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
SMILESC[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1Cc2cc(F)ccc2CN(Cc2ccc(-c3ccccc3CNC(=O)NCCO)cc2)C1=O
InChIInChI=1S/C35H44FN5O5/c1-23(43)19-39-35(2,3)18-32(44)40-31-17-28-16-29(36)13-12-27(28)22-41(33(31)45)21-24-8-10-25(11-9-24)30-7-5-4-6-26(30)20-38-34(46)37-14-15-42/h4-13,16,23,31,39,42-43H,14-15,17-22H2,1-3H3,(H,40,44)(H2,37,38,46)/t23-,31-/m1/s1
InChIKeyZOTJTOQXXXZQCQ-SLGOVJDISA-N
MW633.77 g/mol
LogP2.99
Rot. Bonds13

About 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

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 (PubChem CID 22864234) has the molecular formula C35H44FN5O5 and a molecular weight of 633.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID22864234
Molecular FormulaC35H44FN5O5
Molecular Weight633.77 g/mol
Exact Mass633.33
IUPAC NameN-[(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
SMILESC[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1Cc2cc(F)ccc2CN(Cc2ccc(-c3ccccc3CNC(=O)NCCO)cc2)C1=O
InChIInChI=1S/C35H44FN5O5/c1-23(43)19-39-35(2,3)18-32(44)40-31-17-28-16-29(36)13-12-27(28)22-41(33(31)45)21-24-8-10-25(11-9-24)30-7-5-4-6-26(30)20-38-34(46)37-14-15-42/h4-13,16,23,31,39,42-43H,14-15,17-22H2,1-3H3,(H,40,44)(H2,37,38,46)/t23-,31-/m1/s1
InChIKeyZOTJTOQXXXZQCQ-SLGOVJDISA-N
XLogP2.99
TPSA143.03 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 52.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-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
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
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-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)-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)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-[(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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1Cc2cc(F)ccc2CN(Cc2ccc(-c3ccccc3CNC(=O)NCCO)cc2)C1=O.
What is the InChIKey of 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?
The InChIKey is ZOTJTOQXXXZQCQ-SLGOVJDISA-N. The full InChI is InChI=1S/C35H44FN5O5/c1-23(43)19-39-35(2,3)18-32(44)40-31-17-28-16-29(36)13-12-27(28)22-41(33(31)45)21-24-8-10-25(11-9-24)30-7-5-4-6-26(30)20-38-34(46)37-14-15-42/h4-13,16,23,31,39,42-43H,14-15,17-22H2,1-3H3,(H,40,44)(H2,37,38,46)/t23-,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 633.77 g/mol, XLogP of 2.99, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22864234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).