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

C22H42N2O6S — CID 85082150

IUPAC1-(2-hydroxyethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-pentylpyrrolidine-2-carboxamide
SMILESCCCCCC1CC(C(=O)NC(C(C)C)C2OC(SC)C(O)C(O)C2O)N(CCO)C1
InChIInChI=1S/C22H42N2O6S/c1-5-6-7-8-14-11-15(24(12-14)9-10-25)21(29)23-16(13(2)3)20-18(27)17(26)19(28)22(30-20)31-4/h13-20,22,25-28H,5-12H2,1-4H3,(H,23,29)
InChIKeyFYECSVGQFBINCZ-UHFFFAOYSA-N
MW462.65 g/mol
LogP0.56
Rot. Bonds11

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

1-(2-hydroxyethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-pentylpyrrolidine-2-carboxamide (PubChem CID 85082150) has the molecular formula C22H42N2O6S and a molecular weight of 462.65 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-pentylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-pentylpyrrolidine-2-carboxamide
PubChem CID85082150
Molecular FormulaC22H42N2O6S
Molecular Weight462.65 g/mol
Exact Mass462.28
IUPAC Name1-(2-hydroxyethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-pentylpyrrolidine-2-carboxamide
SMILESCCCCCC1CC(C(=O)NC(C(C)C)C2OC(SC)C(O)C(O)C2O)N(CCO)C1
InChIInChI=1S/C22H42N2O6S/c1-5-6-7-8-14-11-15(24(12-14)9-10-25)21(29)23-16(13(2)3)20-18(27)17(26)19(28)22(30-20)31-4/h13-20,22,25-28H,5-12H2,1-4H3,(H,23,29)
InChIKeyFYECSVGQFBINCZ-UHFFFAOYSA-N
XLogP0.56
TPSA122.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.65
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-pentylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-hydroxyethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-pentylpyrrolidine-2-carboxamide (CID 85082150) is 1-(2-hydroxyethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-pentylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-hydroxyethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-pentylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-hydroxyethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-pentylpyrrolidine-2-carboxamide is CCCCCC1CC(C(=O)NC(C(C)C)C2OC(SC)C(O)C(O)C2O)N(CCO)C1.
What is the InChIKey of 1-(2-hydroxyethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-pentylpyrrolidine-2-carboxamide?
The InChIKey is FYECSVGQFBINCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O6S/c1-5-6-7-8-14-11-15(24(12-14)9-10-25)21(29)23-16(13(2)3)20-18(27)17(26)19(28)22(30-20)31-4/h13-20,22,25-28H,5-12H2,1-4H3,(H,23,29).
What are the key properties of 1-(2-hydroxyethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-pentylpyrrolidine-2-carboxamide?
1-(2-hydroxyethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-pentylpyrrolidine-2-carboxamide has a molecular weight of 462.65 g/mol, XLogP of 0.56, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-pentylpyrrolidine-2-carboxamide is sourced from PubChem (CID 85082150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).