(2S)-2-[[4-[1-(3-cyclohexylpiperidin-1-yl)propan-2-yloxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C34H48N2O4S — CID 70226451

About (2S)-2-[[4-[1-(3-cyclohexylpiperidin-1-yl)propan-2-yloxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[1-(3-cyclohexylpiperidin-1-yl)propan-2-yloxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70226451) has the molecular formula C34H48N2O4S and a molecular weight of 580.84 g/mol. Its IUPAC name is (2S)-2-[[4-[1-(3-cyclohexylpiperidin-1-yl)propan-2-yloxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[1-(3-cyclohexylpiperidin-1-yl)propan-2-yloxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 70226451
• Molecular Formula: C34H48N2O4S
• Molecular Weight: 580.84 g/mol
• Exact Mass: 580.33
• IUPAC Name: (2S)-2-[[4-[1-(3-cyclohexylpiperidin-1-yl)propan-2-yloxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)c1ccc(COC(C)CN2CCCC(C3CCCCC3)C2)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C34H48N2O4S/c1-24-10-7-8-14-29(24)31-20-26(15-16-30(31)33(37)35-32(34(38)39)17-19-41-3)23-40-25(2)21-36-18-9-13-28(22-36)27-11-5-4-6-12-27/h7-8,10,14-16,20,25,27-28,32H,4-6,9,11-13,17-19,21-23H2,1-3H3,(H,35,37)(H,38,39)/t25?,28?,32-/m0/s1
• InChIKey: MBRPWWQFEOECLQ-LTAYYBSLSA-N
• XLogP: 6.80
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.84
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[1-(3-cyclohexylpiperidin-1-yl)propan-2-yloxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[1-(3-cyclohexylpiperidin-1-yl)propan-2-yloxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 70226451) is (2S)-2-[[4-[1-(3-cyclohexylpiperidin-1-yl)propan-2-yloxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[1-(3-cyclohexylpiperidin-1-yl)propan-2-yloxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[1-(3-cyclohexylpiperidin-1-yl)propan-2-yloxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(COC(C)CN2CCCC(C3CCCCC3)C2)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[1-(3-cyclohexylpiperidin-1-yl)propan-2-yloxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is MBRPWWQFEOECLQ-LTAYYBSLSA-N. The full InChI is InChI=1S/C34H48N2O4S/c1-24-10-7-8-14-29(24)31-20-26(15-16-30(31)33(37)35-32(34(38)39)17-19-41-3)23-40-25(2)21-36-18-9-13-28(22-36)27-11-5-4-6-12-27/h7-8,10,14-16,20,25,27-28,32H,4-6,9,11-13,17-19,21-23H2,1-3H3,(H,35,37)(H,38,39)/t25?,28?,32-/m0/s1.

What are the key properties of (2S)-2-[[4-[1-(3-cyclohexylpiperidin-1-yl)propan-2-yloxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[4-[1-(3-cyclohexylpiperidin-1-yl)propan-2-yloxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 580.84 g/mol, XLogP of 6.80, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[1-(3-cyclohexylpiperidin-1-yl)propan-2-yloxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70226451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).