3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

C31H37FN4O6S — CID 22854776

About 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (PubChem CID 22854776) has the molecular formula C31H37FN4O6S and a molecular weight of 612.72 g/mol. Its IUPAC name is 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
• PubChem CID: 22854776
• Molecular Formula: C31H37FN4O6S
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.24
• IUPAC Name: 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
• SMILES: CC(C)(CC(=O)N[C@@H]1CCc2cc(F)ccc2N(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O)NC[C@H](O)CO
• InChI: InChI=1S/C31H37FN4O6S/c1-31(2,34-17-24(38)19-37)16-29(39)35-26-13-11-22-15-23(32)12-14-27(22)36(30(26)40)18-20-7-9-21(10-8-20)25-5-3-4-6-28(25)43(33,41)42/h3-10,12,14-15,24,26,34,37-38H,11,13,16-19H2,1-2H3,(H,35,39)(H2,33,41,42)/t24-,26+/m0/s1
• InChIKey: CGWLSDBNXUKDOE-AZGAKELHSA-N
• XLogP: 2.22
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?

The IUPAC name of 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (CID 22854776) is 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.

What is the SMILES notation for 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?

The canonical SMILES for 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is CC(C)(CC(=O)N[C@@H]1CCc2cc(F)ccc2N(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O)NC[C@H](O)CO.

What is the InChIKey of 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?

The InChIKey is CGWLSDBNXUKDOE-AZGAKELHSA-N. The full InChI is InChI=1S/C31H37FN4O6S/c1-31(2,34-17-24(38)19-37)16-29(39)35-26-13-11-22-15-23(32)12-14-27(22)36(30(26)40)18-20-7-9-21(10-8-20)25-5-3-4-6-28(25)43(33,41)42/h3-10,12,14-15,24,26,34,37-38H,11,13,16-19H2,1-2H3,(H,35,39)(H2,33,41,42)/t24-,26+/m0/s1.

What are the key properties of 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?

3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide has a molecular weight of 612.72 g/mol, XLogP of 2.22, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 22854776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).