(2S)-2-[[4-[[2-(cyclohexylmethoxymethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C35H50N2O4S — CID 70228571

About (2S)-2-[[4-[[2-(cyclohexylmethoxymethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[2-(cyclohexylmethoxymethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70228571) has the molecular formula C35H50N2O4S and a molecular weight of 594.86 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-(cyclohexylmethoxymethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[2-(cyclohexylmethoxymethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 70228571
• Molecular Formula: C35H50N2O4S
• Molecular Weight: 594.86 g/mol
• Exact Mass: 594.35
• IUPAC Name: (2S)-2-[[4-[[2-(cyclohexylmethoxymethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CCCC1CCC(COCC2CCCCC2)N1Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
• InChI: InChI=1S/C35H50N2O4S/c1-4-10-28-16-17-29(24-41-23-26-12-6-5-7-13-26)37(28)22-27-15-18-31(32(21-27)30-14-9-8-11-25(30)2)34(38)36-33(35(39)40)19-20-42-3/h8-9,11,14-15,18,21,26,28-29,33H,4-7,10,12-13,16-17,19-20,22-24H2,1-3H3,(H,36,38)(H,39,40)/t28?,29?,33-/m0/s1
• InChIKey: GZURRDZMKDZMEM-XRVMXHCPSA-N
• XLogP: 7.33
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.86
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[2-(cyclohexylmethoxymethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[[2-(cyclohexylmethoxymethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 70228571) is (2S)-2-[[4-[[2-(cyclohexylmethoxymethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[2-(cyclohexylmethoxymethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[[2-(cyclohexylmethoxymethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCCC1CCC(COCC2CCCCC2)N1Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1.

What is the InChIKey of (2S)-2-[[4-[[2-(cyclohexylmethoxymethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is GZURRDZMKDZMEM-XRVMXHCPSA-N. The full InChI is InChI=1S/C35H50N2O4S/c1-4-10-28-16-17-29(24-41-23-26-12-6-5-7-13-26)37(28)22-27-15-18-31(32(21-27)30-14-9-8-11-25(30)2)34(38)36-33(35(39)40)19-20-42-3/h8-9,11,14-15,18,21,26,28-29,33H,4-7,10,12-13,16-17,19-20,22-24H2,1-3H3,(H,36,38)(H,39,40)/t28?,29?,33-/m0/s1.

What are the key properties of (2S)-2-[[4-[[2-(cyclohexylmethoxymethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[4-[[2-(cyclohexylmethoxymethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 594.86 g/mol, XLogP of 7.33, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[2-(cyclohexylmethoxymethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70228571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).