(2R,3R)-N-benzyl-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide

C33H30ClIN2O3S — CID 23947525

About (2R,3R)-N-benzyl-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide

(2R,3R)-N-benzyl-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 23947525) has the molecular formula C33H30ClIN2O3S and a molecular weight of 697.04 g/mol. Its IUPAC name is (2R,3R)-N-benzyl-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (2R,3R)-N-benzyl-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 23947525
• Molecular Formula: C33H30ClIN2O3S
• Molecular Weight: 697.04 g/mol
• Exact Mass: 696.07
• IUPAC Name: (2R,3R)-N-benzyl-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1ccc(S[C@]2(C(=O)NCc3ccccc3)CC(=O)N(Cc3ccccc3Cl)[C@@H]2c2ccc(CO)cc2I)cc1
• InChI: InChI=1S/C33H30ClIN2O3S/c1-22-11-14-26(15-12-22)41-33(32(40)36-19-23-7-3-2-4-8-23)18-30(39)37(20-25-9-5-6-10-28(25)34)31(33)27-16-13-24(21-38)17-29(27)35/h2-17,31,38H,18-21H2,1H3,(H,36,40)/t31-,33-/m1/s1
• InChIKey: HZQYJBFAAFMDLD-ZQWAWDFXSA-N
• XLogP: 7.07
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.04
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-benzyl-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (2R,3R)-N-benzyl-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide (CID 23947525) is (2R,3R)-N-benzyl-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (2R,3R)-N-benzyl-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (2R,3R)-N-benzyl-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide is Cc1ccc(S[C@]2(C(=O)NCc3ccccc3)CC(=O)N(Cc3ccccc3Cl)[C@@H]2c2ccc(CO)cc2I)cc1.

What is the InChIKey of (2R,3R)-N-benzyl-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?

The InChIKey is HZQYJBFAAFMDLD-ZQWAWDFXSA-N. The full InChI is InChI=1S/C33H30ClIN2O3S/c1-22-11-14-26(15-12-22)41-33(32(40)36-19-23-7-3-2-4-8-23)18-30(39)37(20-25-9-5-6-10-28(25)34)31(33)27-16-13-24(21-38)17-29(27)35/h2-17,31,38H,18-21H2,1H3,(H,36,40)/t31-,33-/m1/s1.

What are the key properties of (2R,3R)-N-benzyl-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?

(2R,3R)-N-benzyl-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 697.04 g/mol, XLogP of 7.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-benzyl-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 23947525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).