2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C34H46N2O3S — CID 20623195

About 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20623195) has the molecular formula C34H46N2O3S and a molecular weight of 562.82 g/mol. Its IUPAC name is 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 20623195
• Molecular Formula: C34H46N2O3S
• Molecular Weight: 562.82 g/mol
• Exact Mass: 562.32
• IUPAC Name: 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)c1ccc(CN(C2CC2)C2(CC3CCCCC3)CCC2)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C34H46N2O3S/c1-24-9-6-7-12-28(24)30-21-26(13-16-29(30)32(37)35-31(33(38)39)17-20-40-2)23-36(27-14-15-27)34(18-8-19-34)22-25-10-4-3-5-11-25/h6-7,9,12-13,16,21,25,27,31H,3-5,8,10-11,14-15,17-20,22-23H2,1-2H3,(H,35,37)(H,38,39)
• InChIKey: ZTTOSSGPRVZSJU-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.82
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20623195) is 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(CN(C2CC2)C2(CC3CCCCC3)CCC2)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is ZTTOSSGPRVZSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O3S/c1-24-9-6-7-12-28(24)30-21-26(13-16-29(30)32(37)35-31(33(38)39)17-20-40-2)23-36(27-14-15-27)34(18-8-19-34)22-25-10-4-3-5-11-25/h6-7,9,12-13,16,21,25,27,31H,3-5,8,10-11,14-15,17-20,22-23H2,1-2H3,(H,35,37)(H,38,39).

What are the key properties of 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 562.82 g/mol, XLogP of 7.46, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20623195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).