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

C20H29FN2O6S2 — CID 11408921

IUPAC4-(4-fluorophenyl)sulfanyl-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(Sc3ccc(F)cc3)CN2)C(C)O)C(O)C(O)C1O
InChIInChI=1S/C20H29FN2O6S2/c1-9(24)14(18-16(26)15(25)17(27)20(29-18)30-2)23-19(28)13-7-12(8-22-13)31-11-5-3-10(21)4-6-11/h3-6,9,12-18,20,22,24-27H,7-8H2,1-2H3,(H,23,28)
InChIKeyXFNUUYSUWJWLNT-UHFFFAOYSA-N
MW476.59 g/mol
LogP-0.32
Rot. Bonds7

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

4-(4-fluorophenyl)sulfanyl-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide (PubChem CID 11408921) has the molecular formula C20H29FN2O6S2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
PubChem CID11408921
Molecular FormulaC20H29FN2O6S2
Molecular Weight476.59 g/mol
Exact Mass476.15
IUPAC Name4-(4-fluorophenyl)sulfanyl-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(Sc3ccc(F)cc3)CN2)C(C)O)C(O)C(O)C1O
InChIInChI=1S/C20H29FN2O6S2/c1-9(24)14(18-16(26)15(25)17(27)20(29-18)30-2)23-19(28)13-7-12(8-22-13)31-11-5-3-10(21)4-6-11/h3-6,9,12-18,20,22,24-27H,7-8H2,1-2H3,(H,23,28)
InChIKeyXFNUUYSUWJWLNT-UHFFFAOYSA-N
XLogP-0.32
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 5-0.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide (CID 11408921) is 4-(4-fluorophenyl)sulfanyl-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)sulfanyl-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide is CSC1OC(C(NC(=O)C2CC(Sc3ccc(F)cc3)CN2)C(C)O)C(O)C(O)C1O.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
The InChIKey is XFNUUYSUWJWLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O6S2/c1-9(24)14(18-16(26)15(25)17(27)20(29-18)30-2)23-19(28)13-7-12(8-22-13)31-11-5-3-10(21)4-6-11/h3-6,9,12-18,20,22,24-27H,7-8H2,1-2H3,(H,23,28).
What are the key properties of 4-(4-fluorophenyl)sulfanyl-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide?
4-(4-fluorophenyl)sulfanyl-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide has a molecular weight of 476.59 g/mol, XLogP of -0.32, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11408921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).