4-[(4-fluorophenyl)methylsulfanyl]-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide

C21H31FN2O6S2 — CID 11225593

IUPAC4-[(4-fluorophenyl)methylsulfanyl]-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(SCc3ccc(F)cc3)CN2)C(C)O)C(O)C(O)C1O
InChIInChI=1S/C21H31FN2O6S2/c1-10(25)15(19-17(27)16(26)18(28)21(30-19)31-2)24-20(29)14-7-13(8-23-14)32-9-11-3-5-12(22)6-4-11/h3-6,10,13-19,21,23,25-28H,7-9H2,1-2H3,(H,24,29)
InChIKeyLENXSCSKTOFZOG-UHFFFAOYSA-N
MW490.62 g/mol
LogP-0.17
Rot. Bonds8

About 4-[(4-fluorophenyl)methylsulfanyl]-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide

4-[(4-fluorophenyl)methylsulfanyl]-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide (PubChem CID 11225593) has the molecular formula C21H31FN2O6S2 and a molecular weight of 490.62 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylsulfanyl]-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylsulfanyl]-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
PubChem CID11225593
Molecular FormulaC21H31FN2O6S2
Molecular Weight490.62 g/mol
Exact Mass490.16
IUPAC Name4-[(4-fluorophenyl)methylsulfanyl]-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(SCc3ccc(F)cc3)CN2)C(C)O)C(O)C(O)C1O
InChIInChI=1S/C21H31FN2O6S2/c1-10(25)15(19-17(27)16(26)18(28)21(30-19)31-2)24-20(29)14-7-13(8-23-14)32-9-11-3-5-12(22)6-4-11/h3-6,10,13-19,21,23,25-28H,7-9H2,1-2H3,(H,24,29)
InChIKeyLENXSCSKTOFZOG-UHFFFAOYSA-N
XLogP-0.17
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 5-0.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 4-[(4-fluorophenyl)methylsulfanyl]-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylsulfanyl]-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-[(4-fluorophenyl)methylsulfanyl]-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide (CID 11225593) is 4-[(4-fluorophenyl)methylsulfanyl]-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methylsulfanyl]-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-[(4-fluorophenyl)methylsulfanyl]-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide is CSC1OC(C(NC(=O)C2CC(SCc3ccc(F)cc3)CN2)C(C)O)C(O)C(O)C1O.
What is the InChIKey of 4-[(4-fluorophenyl)methylsulfanyl]-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
The InChIKey is LENXSCSKTOFZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O6S2/c1-10(25)15(19-17(27)16(26)18(28)21(30-19)31-2)24-20(29)14-7-13(8-23-14)32-9-11-3-5-12(22)6-4-11/h3-6,10,13-19,21,23,25-28H,7-9H2,1-2H3,(H,24,29).
What are the key properties of 4-[(4-fluorophenyl)methylsulfanyl]-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
4-[(4-fluorophenyl)methylsulfanyl]-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide has a molecular weight of 490.62 g/mol, XLogP of -0.17, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylsulfanyl]-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11225593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).