N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide

C34H44N4O5S2 — CID 22854753

About N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide

N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide (PubChem CID 22854753) has the molecular formula C34H44N4O5S2 and a molecular weight of 652.88 g/mol. Its IUPAC name is N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
• PubChem CID: 22854753
• Molecular Formula: C34H44N4O5S2
• Molecular Weight: 652.88 g/mol
• Exact Mass: 652.28
• IUPAC Name: N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
• SMILES: CCNS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@@H](C)O)CCc3cc(SC)ccc32)cc1
• InChI: InChI=1S/C34H44N4O5S2/c1-6-36-45(42,43)31-10-8-7-9-28(31)25-13-11-24(12-14-25)22-38-30-18-16-27(44-5)19-26(30)15-17-29(33(38)41)37-32(40)20-34(3,4)35-21-23(2)39/h7-14,16,18-19,23,29,35-36,39H,6,15,17,20-22H2,1-5H3,(H,37,40)/t23-,29-/m1/s1
• InChIKey: GAVHLXDWPFQLLU-RNWIMVQKSA-N
• XLogP: 4.48
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.88
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide (CID 22854753) is N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide.

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

The canonical SMILES for N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide is CCNS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@@H](C)O)CCc3cc(SC)ccc32)cc1.

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

The InChIKey is GAVHLXDWPFQLLU-RNWIMVQKSA-N. The full InChI is InChI=1S/C34H44N4O5S2/c1-6-36-45(42,43)31-10-8-7-9-28(31)25-13-11-24(12-14-25)22-38-30-18-16-27(44-5)19-26(30)15-17-29(33(38)41)37-32(40)20-34(3,4)35-21-23(2)39/h7-14,16,18-19,23,29,35-36,39H,6,15,17,20-22H2,1-5H3,(H,37,40)/t23-,29-/m1/s1.

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

N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide has a molecular weight of 652.88 g/mol, XLogP of 4.48, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide is sourced from PubChem (CID 22854753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).