(2R,3R)-N-[2-[4-[(2,4-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

C27H27F3N2O4S — CID 58751842

About (2R,3R)-N-[2-[4-[(2,4-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-N-[2-[4-[(2,4-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 58751842) has the molecular formula C27H27F3N2O4S and a molecular weight of 532.58 g/mol. Its IUPAC name is (2R,3R)-N-[2-[4-[(2,4-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[2-[4-[(2,4-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
• PubChem CID: 58751842
• Molecular Formula: C27H27F3N2O4S
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.16
• IUPAC Name: (2R,3R)-N-[2-[4-[(2,4-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
• SMILES: O=C(NCCc1cc(Cc2ccc(F)cc2F)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccc(F)cc1
• InChI: InChI=1S/C27H27F3N2O4S/c28-19-6-3-17(4-7-19)23-2-1-11-32(23)27(36)25(34)24(33)26(35)31-10-9-21-13-16(15-37-21)12-18-5-8-20(29)14-22(18)30/h3-8,13-15,23-25,33-34H,1-2,9-12H2,(H,31,35)/t23?,24-,25-/m1/s1
• InChIKey: ZMKWNJWVXYRUPW-OPWSDZRHSA-N
• XLogP: 3.50
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-N-[2-[4-[(2,4-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (CID 58751842) is (2R,3R)-N-[2-[4-[(2,4-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.

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

The canonical SMILES for (2R,3R)-N-[2-[4-[(2,4-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is O=C(NCCc1cc(Cc2ccc(F)cc2F)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccc(F)cc1.

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

The InChIKey is ZMKWNJWVXYRUPW-OPWSDZRHSA-N. The full InChI is InChI=1S/C27H27F3N2O4S/c28-19-6-3-17(4-7-19)23-2-1-11-32(23)27(36)25(34)24(33)26(35)31-10-9-21-13-16(15-37-21)12-18-5-8-20(29)14-22(18)30/h3-8,13-15,23-25,33-34H,1-2,9-12H2,(H,31,35)/t23?,24-,25-/m1/s1.

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

(2R,3R)-N-[2-[4-[(2,4-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 532.58 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[2-[4-[(2,4-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 58751842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).