(2R,4R)-4-methoxy-1-methyl-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

C26H32F5N5O4S — CID 156893871

About (2R,4R)-4-methoxy-1-methyl-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

(2R,4R)-4-methoxy-1-methyl-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 156893871) has the molecular formula C26H32F5N5O4S and a molecular weight of 605.63 g/mol. Its IUPAC name is (2R,4R)-4-methoxy-1-methyl-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-4-methoxy-1-methyl-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 156893871
• Molecular Formula: C26H32F5N5O4S
• Molecular Weight: 605.63 g/mol
• Exact Mass: 605.21
• IUPAC Name: (2R,4R)-4-methoxy-1-methyl-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• SMILES: CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NCC(=O)N2CCCC2)c2cccnc2)N(C)C1
• InChI: InChI=1S/C26H32F5N5O4S/c1-34-17-20(40-2)14-22(34)26(39)36(19-7-9-21(10-8-19)41(27,28,29,30)31)24(18-6-5-11-32-15-18)25(38)33-16-23(37)35-12-3-4-13-35/h5-11,15,20,22,24H,3-4,12-14,16-17H2,1-2H3,(H,33,38)/t20-,22-,24?/m1/s1
• InChIKey: BSTDWEAVMCNFLD-FKHRANHKSA-N
• XLogP: 4.27
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.63
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-methoxy-1-methyl-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-4-methoxy-1-methyl-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 156893871) is (2R,4R)-4-methoxy-1-methyl-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-4-methoxy-1-methyl-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-4-methoxy-1-methyl-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NCC(=O)N2CCCC2)c2cccnc2)N(C)C1.

What is the InChIKey of (2R,4R)-4-methoxy-1-methyl-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is BSTDWEAVMCNFLD-FKHRANHKSA-N. The full InChI is InChI=1S/C26H32F5N5O4S/c1-34-17-20(40-2)14-22(34)26(39)36(19-7-9-21(10-8-19)41(27,28,29,30)31)24(18-6-5-11-32-15-18)25(38)33-16-23(37)35-12-3-4-13-35/h5-11,15,20,22,24H,3-4,12-14,16-17H2,1-2H3,(H,33,38)/t20-,22-,24?/m1/s1.

What are the key properties of (2R,4R)-4-methoxy-1-methyl-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

(2R,4R)-4-methoxy-1-methyl-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 605.63 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-methoxy-1-methyl-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156893871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).