(2R,3R)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide

C26H30N2O4S — CID 70329937

About (2R,3R)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide

(2R,3R)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide (PubChem CID 70329937) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is (2R,3R)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
• PubChem CID: 70329937
• Molecular Formula: C26H30N2O4S
• Molecular Weight: 466.60 g/mol
• Exact Mass: 466.19
• IUPAC Name: (2R,3R)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
• SMILES: O=C(NCC1CC=C(Cc2ccccc2)S1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
• InChI: InChI=1S/C26H30N2O4S/c29-23(24(30)26(32)28-15-7-12-22(28)19-10-5-2-6-11-19)25(31)27-17-21-14-13-20(33-21)16-18-8-3-1-4-9-18/h1-6,8-11,13,21-24,29-30H,7,12,14-17H2,(H,27,31)/t21?,22?,23-,24-/m1/s1
• InChIKey: UFYFJYOCYZRKKF-SNDHGLFQSA-N
• XLogP: 2.82
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.60
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?

The IUPAC name of (2R,3R)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide (CID 70329937) is (2R,3R)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide.

What is the SMILES notation for (2R,3R)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?

The canonical SMILES for (2R,3R)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide is O=C(NCC1CC=C(Cc2ccccc2)S1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1.

What is the InChIKey of (2R,3R)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?

The InChIKey is UFYFJYOCYZRKKF-SNDHGLFQSA-N. The full InChI is InChI=1S/C26H30N2O4S/c29-23(24(30)26(32)28-15-7-12-22(28)19-10-5-2-6-11-19)25(31)27-17-21-14-13-20(33-21)16-18-8-3-1-4-9-18/h1-6,8-11,13,21-24,29-30H,7,12,14-17H2,(H,27,31)/t21?,22?,23-,24-/m1/s1.

What are the key properties of (2R,3R)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?

(2R,3R)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide has a molecular weight of 466.60 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[(5-benzyl-2,3-dihydrothiophen-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide is sourced from PubChem (CID 70329937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).