2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C33H46N2O5S — CID 22001436

About 2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22001436) has the molecular formula C33H46N2O5S and a molecular weight of 582.81 g/mol. Its IUPAC name is 2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 22001436
• Molecular Formula: C33H46N2O5S
• Molecular Weight: 582.81 g/mol
• Exact Mass: 582.31
• IUPAC Name: 2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: COCC1C(OCC2CCCCC2)CCN1Cc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1
• InChI: InChI=1S/C33H46N2O5S/c1-23-9-7-8-12-26(23)28-19-25(13-14-27(28)32(36)34-29(33(37)38)16-18-41-3)20-35-17-15-31(30(35)22-39-2)40-21-24-10-5-4-6-11-24/h7-9,12-14,19,24,29-31H,4-6,10-11,15-18,20-22H2,1-3H3,(H,34,36)(H,37,38)
• InChIKey: AFHQPRHDFAHBLS-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.81
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 22001436) is 2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is COCC1C(OCC2CCCCC2)CCN1Cc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1.

What is the InChIKey of 2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is AFHQPRHDFAHBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O5S/c1-23-9-7-8-12-26(23)28-19-25(13-14-27(28)32(36)34-29(33(37)38)16-18-41-3)20-35-17-15-31(30(35)22-39-2)40-21-24-10-5-4-6-11-24/h7-9,12-14,19,24,29-31H,4-6,10-11,15-18,20-22H2,1-3H3,(H,34,36)(H,37,38).

What are the key properties of 2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 582.81 g/mol, XLogP of 5.78, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22001436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).