(2S)-2-[[2-benzyl-3-[2-[fluoromethyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)pent-4-ynamide;difluoromethane

C35H53F3N4O6S — CID 158129296

About (2S)-2-[[2-benzyl-3-[2-[fluoromethyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)pent-4-ynamide;difluoromethane

(2S)-2-[[2-benzyl-3-[2-[fluoromethyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)pent-4-ynamide;difluoromethane (PubChem CID 158129296) has the molecular formula C35H53F3N4O6S and a molecular weight of 714.89 g/mol. Its IUPAC name is (2S)-2-[[2-benzyl-3-[2-[fluoromethyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)pent-4-ynamide;difluoromethane.

Molecular Properties

• Compound Name: (2S)-2-[[2-benzyl-3-[2-[fluoromethyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)pent-4-ynamide;difluoromethane
• PubChem CID: 158129296
• Molecular Formula: C35H53F3N4O6S
• Molecular Weight: 714.89 g/mol
• Exact Mass: 714.36
• IUPAC Name: (2S)-2-[[2-benzyl-3-[2-[fluoromethyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)pent-4-ynamide;difluoromethane
• SMILES: C#CCCC(O)C(O)C(CC1CCCCC1)NC(=O)[C@H](CC#C)NC(=O)C(Cc1ccccc1)CS(=O)(=O)N(C)CCN(C)CF.FCF
• InChI: InChI=1S/C34H51FN4O6S.CH2F2/c1-5-7-19-31(40)32(41)30(23-27-17-12-9-13-18-27)37-34(43)29(14-6-2)36-33(42)28(22-26-15-10-8-11-16-26)24-46(44,45)39(4)21-20-38(3)25-35;2-1-3/h1-2,8,10-11,15-16,27-32,40-41H,7,9,12-14,17-25H2,3-4H3,(H,36,42)(H,37,43);1H2/t28?,29-,30?,31?,32?;/m0./s1
• InChIKey: FSONHOKWASOENN-MQQCMTJFSA-N
• XLogP: 2.95
• TPSA: 139.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.89
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-benzyl-3-[2-[fluoromethyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)pent-4-ynamide;difluoromethane?

The IUPAC name of (2S)-2-[[2-benzyl-3-[2-[fluoromethyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)pent-4-ynamide;difluoromethane (CID 158129296) is (2S)-2-[[2-benzyl-3-[2-[fluoromethyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)pent-4-ynamide;difluoromethane.

What is the SMILES notation for (2S)-2-[[2-benzyl-3-[2-[fluoromethyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)pent-4-ynamide;difluoromethane?

The canonical SMILES for (2S)-2-[[2-benzyl-3-[2-[fluoromethyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)pent-4-ynamide;difluoromethane is C#CCCC(O)C(O)C(CC1CCCCC1)NC(=O)[C@H](CC#C)NC(=O)C(Cc1ccccc1)CS(=O)(=O)N(C)CCN(C)CF.FCF.

What is the InChIKey of (2S)-2-[[2-benzyl-3-[2-[fluoromethyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)pent-4-ynamide;difluoromethane?

The InChIKey is FSONHOKWASOENN-MQQCMTJFSA-N. The full InChI is InChI=1S/C34H51FN4O6S.CH2F2/c1-5-7-19-31(40)32(41)30(23-27-17-12-9-13-18-27)37-34(43)29(14-6-2)36-33(42)28(22-26-15-10-8-11-16-26)24-46(44,45)39(4)21-20-38(3)25-35;2-1-3/h1-2,8,10-11,15-16,27-32,40-41H,7,9,12-14,17-25H2,3-4H3,(H,36,42)(H,37,43);1H2/t28?,29-,30?,31?,32?;/m0./s1.

What are the key properties of (2S)-2-[[2-benzyl-3-[2-[fluoromethyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)pent-4-ynamide;difluoromethane?

(2S)-2-[[2-benzyl-3-[2-[fluoromethyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)pent-4-ynamide;difluoromethane has a molecular weight of 714.89 g/mol, XLogP of 2.95, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-benzyl-3-[2-[fluoromethyl(methyl)amino]ethyl-methylsulfamoyl]propanoyl]amino]-N-(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)pent-4-ynamide;difluoromethane is sourced from PubChem (CID 158129296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).