[1-[[4-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-3-(2-methylphenyl)phenyl]methyl]-5-(phenoxymethyl)pyrrolidin-3-yl]-methylsulfanium

C32H39N2O4S2+ — CID 147551167

About [1-[[4-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-3-(2-methylphenyl)phenyl]methyl]-5-(phenoxymethyl)pyrrolidin-3-yl]-methylsulfanium

[1-[[4-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-3-(2-methylphenyl)phenyl]methyl]-5-(phenoxymethyl)pyrrolidin-3-yl]-methylsulfanium (PubChem CID 147551167) has the molecular formula C32H39N2O4S2+ and a molecular weight of 579.81 g/mol. Its IUPAC name is [1-[[4-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-3-(2-methylphenyl)phenyl]methyl]-5-(phenoxymethyl)pyrrolidin-3-yl]-methylsulfanium.

Molecular Properties

• Compound Name: [1-[[4-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-3-(2-methylphenyl)phenyl]methyl]-5-(phenoxymethyl)pyrrolidin-3-yl]-methylsulfanium
• PubChem CID: 147551167
• Molecular Formula: C32H39N2O4S2+
• Molecular Weight: 579.81 g/mol
• Exact Mass: 579.23
• IUPAC Name: [1-[[4-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-3-(2-methylphenyl)phenyl]methyl]-5-(phenoxymethyl)pyrrolidin-3-yl]-methylsulfanium
• SMILES: CSCCC(NC(=O)c1ccc(CN2CC([SH+]C)CC2COc2ccccc2)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C32H38N2O4S2/c1-22-9-7-8-12-27(22)29-17-23(13-14-28(29)31(35)33-30(32(36)37)15-16-39-2)19-34-20-26(40-3)18-24(34)21-38-25-10-5-4-6-11-25/h4-14,17,24,26,30H,15-16,18-21H2,1-3H3,(H,33,35)(H,36,37)/p+1
• InChIKey: FQULCQKJGXKQPM-UHFFFAOYSA-O
• XLogP: 5.06
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.81
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-3-(2-methylphenyl)phenyl]methyl]-5-(phenoxymethyl)pyrrolidin-3-yl]-methylsulfanium?

The IUPAC name of [1-[[4-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-3-(2-methylphenyl)phenyl]methyl]-5-(phenoxymethyl)pyrrolidin-3-yl]-methylsulfanium (CID 147551167) is [1-[[4-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-3-(2-methylphenyl)phenyl]methyl]-5-(phenoxymethyl)pyrrolidin-3-yl]-methylsulfanium.

What is the SMILES notation for [1-[[4-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-3-(2-methylphenyl)phenyl]methyl]-5-(phenoxymethyl)pyrrolidin-3-yl]-methylsulfanium?

The canonical SMILES for [1-[[4-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-3-(2-methylphenyl)phenyl]methyl]-5-(phenoxymethyl)pyrrolidin-3-yl]-methylsulfanium is CSCCC(NC(=O)c1ccc(CN2CC([SH+]C)CC2COc2ccccc2)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of [1-[[4-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-3-(2-methylphenyl)phenyl]methyl]-5-(phenoxymethyl)pyrrolidin-3-yl]-methylsulfanium?

The InChIKey is FQULCQKJGXKQPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H38N2O4S2/c1-22-9-7-8-12-27(22)29-17-23(13-14-28(29)31(35)33-30(32(36)37)15-16-39-2)19-34-20-26(40-3)18-24(34)21-38-25-10-5-4-6-11-25/h4-14,17,24,26,30H,15-16,18-21H2,1-3H3,(H,33,35)(H,36,37)/p+1.

What are the key properties of [1-[[4-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-3-(2-methylphenyl)phenyl]methyl]-5-(phenoxymethyl)pyrrolidin-3-yl]-methylsulfanium?

[1-[[4-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-3-(2-methylphenyl)phenyl]methyl]-5-(phenoxymethyl)pyrrolidin-3-yl]-methylsulfanium has a molecular weight of 579.81 g/mol, XLogP of 5.06, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-3-(2-methylphenyl)phenyl]methyl]-5-(phenoxymethyl)pyrrolidin-3-yl]-methylsulfanium is sourced from PubChem (CID 147551167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).