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

C32H36IN3O4S — CID 23863767

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

(2R,3R)-1-benzyl-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 23863767) has the molecular formula C32H36IN3O4S and a molecular weight of 685.63 g/mol. Its IUPAC name is (2R,3R)-1-benzyl-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (2R,3R)-1-benzyl-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 23863767
• Molecular Formula: C32H36IN3O4S
• Molecular Weight: 685.63 g/mol
• Exact Mass: 685.15
• IUPAC Name: (2R,3R)-1-benzyl-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1ccc(S[C@]2(C(=O)NCCN3CCOCC3)CC(=O)N(Cc3ccccc3)[C@@H]2c2ccc(CO)cc2I)cc1
• InChI: InChI=1S/C32H36IN3O4S/c1-23-7-10-26(11-8-23)41-32(31(39)34-13-14-35-15-17-40-18-16-35)20-29(38)36(21-24-5-3-2-4-6-24)30(32)27-12-9-25(22-37)19-28(27)33/h2-12,19,30,37H,13-18,20-22H2,1H3,(H,34,39)/t30-,32-/m1/s1
• InChIKey: QDBVAPWCCURMSE-XLJNKUFUSA-N
• XLogP: 4.55
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.63
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-1-benzyl-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide (CID 23863767) is (2R,3R)-1-benzyl-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide.

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

The canonical SMILES for (2R,3R)-1-benzyl-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(S[C@]2(C(=O)NCCN3CCOCC3)CC(=O)N(Cc3ccccc3)[C@@H]2c2ccc(CO)cc2I)cc1.

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

The InChIKey is QDBVAPWCCURMSE-XLJNKUFUSA-N. The full InChI is InChI=1S/C32H36IN3O4S/c1-23-7-10-26(11-8-23)41-32(31(39)34-13-14-35-15-17-40-18-16-35)20-29(38)36(21-24-5-3-2-4-6-24)30(32)27-12-9-25(22-37)19-28(27)33/h2-12,19,30,37H,13-18,20-22H2,1H3,(H,34,39)/t30-,32-/m1/s1.

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

(2R,3R)-1-benzyl-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 685.63 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-1-benzyl-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 23863767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).