(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-2-yl]methyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

C26H28ClFN2O4S — CID 70329775

About (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-2-yl]methyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-2-yl]methyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 70329775) has the molecular formula C26H28ClFN2O4S and a molecular weight of 519.04 g/mol. Its IUPAC name is (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-2-yl]methyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-2-yl]methyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
• PubChem CID: 70329775
• Molecular Formula: C26H28ClFN2O4S
• Molecular Weight: 519.04 g/mol
• Exact Mass: 518.14
• IUPAC Name: (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-2-yl]methyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
• SMILES: O=C(NCC1CC(Cc2ccccc2Cl)=CS1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccc(F)cc1
• InChI: InChI=1S/C26H28ClFN2O4S/c27-21-5-2-1-4-18(21)12-16-13-20(35-15-16)14-29-25(33)23(31)24(32)26(34)30-11-3-6-22(30)17-7-9-19(28)10-8-17/h1-2,4-5,7-10,15,20,22-24,31-32H,3,6,11-14H2,(H,29,33)/t20?,22?,23-,24-/m1/s1
• InChIKey: XIANXXOPXBAXFD-QMUXLKCJSA-N
• XLogP: 3.61
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.04
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-2-yl]methyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?

The IUPAC name of (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-2-yl]methyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (CID 70329775) is (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-2-yl]methyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.

What is the SMILES notation for (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-2-yl]methyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?

The canonical SMILES for (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-2-yl]methyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is O=C(NCC1CC(Cc2ccccc2Cl)=CS1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccc(F)cc1.

What is the InChIKey of (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-2-yl]methyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?

The InChIKey is XIANXXOPXBAXFD-QMUXLKCJSA-N. The full InChI is InChI=1S/C26H28ClFN2O4S/c27-21-5-2-1-4-18(21)12-16-13-20(35-15-16)14-29-25(33)23(31)24(32)26(34)30-11-3-6-22(30)17-7-9-19(28)10-8-17/h1-2,4-5,7-10,15,20,22-24,31-32H,3,6,11-14H2,(H,29,33)/t20?,22?,23-,24-/m1/s1.

What are the key properties of (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-2-yl]methyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?

(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-2-yl]methyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 519.04 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-2-yl]methyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 70329775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).