2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

C35H49N3O6S — CID 20623164

About 2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 20623164) has the molecular formula C35H49N3O6S and a molecular weight of 639.86 g/mol. Its IUPAC name is 2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
• PubChem CID: 20623164
• Molecular Formula: C35H49N3O6S
• Molecular Weight: 639.86 g/mol
• Exact Mass: 639.33
• IUPAC Name: 2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
• SMILES: Cc1ccccc1-c1cc(CN(C)C(CC2CCCCC2)C(=O)N2CCCCC2)ccc1C(=O)NC(CCS(C)(=O)=O)C(=O)O
• InChI: InChI=1S/C35H49N3O6S/c1-25-12-8-9-15-28(25)30-22-27(16-17-29(30)33(39)36-31(35(41)42)18-21-45(3,43)44)24-37(2)32(23-26-13-6-4-7-14-26)34(40)38-19-10-5-11-20-38/h8-9,12,15-17,22,26,31-32H,4-7,10-11,13-14,18-21,23-24H2,1-3H3,(H,36,39)(H,41,42)
• InChIKey: CRPYWOKSXUPLOP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.86
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The IUPAC name of 2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 20623164) is 2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

What is the SMILES notation for 2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The canonical SMILES for 2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is Cc1ccccc1-c1cc(CN(C)C(CC2CCCCC2)C(=O)N2CCCCC2)ccc1C(=O)NC(CCS(C)(=O)=O)C(=O)O.

What is the InChIKey of 2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The InChIKey is CRPYWOKSXUPLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3O6S/c1-25-12-8-9-15-28(25)30-22-27(16-17-29(30)33(39)36-31(35(41)42)18-21-45(3,43)44)24-37(2)32(23-26-13-6-4-7-14-26)34(40)38-19-10-5-11-20-38/h8-9,12,15-17,22,26,31-32H,4-7,10-11,13-14,18-21,23-24H2,1-3H3,(H,36,39)(H,41,42).

What are the key properties of 2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 639.86 g/mol, XLogP of 5.06, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 20623164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).