4-fluoro-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-propylpyrrolidine-2-carboxamide

C18H33FN2O5S — CID 11475323

IUPAC4-fluoro-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-propylpyrrolidine-2-carboxamide
SMILESCCCC1(F)CNC(C(=O)NC(C(C)C)C2OC(SC)C(O)C(O)C2O)C1
InChIInChI=1S/C18H33FN2O5S/c1-5-6-18(19)7-10(20-8-18)16(25)21-11(9(2)3)15-13(23)12(22)14(24)17(26-15)27-4/h9-15,17,20,22-24H,5-8H2,1-4H3,(H,21,25)
InChIKeyQSWMXBBKOQVGOX-UHFFFAOYSA-N
MW408.54 g/mol
LogP0.17
Rot. Bonds7

About 4-fluoro-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-propylpyrrolidine-2-carboxamide

4-fluoro-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-propylpyrrolidine-2-carboxamide (PubChem CID 11475323) has the molecular formula C18H33FN2O5S and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-fluoro-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-propylpyrrolidine-2-carboxamide
PubChem CID11475323
Molecular FormulaC18H33FN2O5S
Molecular Weight408.54 g/mol
Exact Mass408.21
IUPAC Name4-fluoro-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-propylpyrrolidine-2-carboxamide
SMILESCCCC1(F)CNC(C(=O)NC(C(C)C)C2OC(SC)C(O)C(O)C2O)C1
InChIInChI=1S/C18H33FN2O5S/c1-5-6-18(19)7-10(20-8-18)16(25)21-11(9(2)3)15-13(23)12(22)14(24)17(26-15)27-4/h9-15,17,20,22-24H,5-8H2,1-4H3,(H,21,25)
InChIKeyQSWMXBBKOQVGOX-UHFFFAOYSA-N
XLogP0.17
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-propylpyrrolidine-2-carboxamide?
The IUPAC name of 4-fluoro-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-propylpyrrolidine-2-carboxamide (CID 11475323) is 4-fluoro-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-propylpyrrolidine-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-propylpyrrolidine-2-carboxamide is CCCC1(F)CNC(C(=O)NC(C(C)C)C2OC(SC)C(O)C(O)C2O)C1.
What is the InChIKey of 4-fluoro-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-propylpyrrolidine-2-carboxamide?
The InChIKey is QSWMXBBKOQVGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33FN2O5S/c1-5-6-18(19)7-10(20-8-18)16(25)21-11(9(2)3)15-13(23)12(22)14(24)17(26-15)27-4/h9-15,17,20,22-24H,5-8H2,1-4H3,(H,21,25).
What are the key properties of 4-fluoro-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-propylpyrrolidine-2-carboxamide?
4-fluoro-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-propylpyrrolidine-2-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 0.17, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11475323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).