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

C21H40N2O5S — CID 58596821

IUPACN-[2,3-dimethyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)butyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
SMILESCCCC1CC(C(=O)NC(C(C)C(C)C)C2OC(SC)C(O)C(O)C2O)N(C)C1
InChIInChI=1S/C21H40N2O5S/c1-7-8-13-9-14(23(5)10-13)20(27)22-15(12(4)11(2)3)19-17(25)16(24)18(26)21(28-19)29-6/h11-19,21,24-26H,7-10H2,1-6H3,(H,22,27)
InChIKeyWVZKNMBCHQPPQU-UHFFFAOYSA-N
MW432.63 g/mol
LogP1.05
Rot. Bonds8

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

N-[2,3-dimethyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)butyl]-1-methyl-4-propylpyrrolidine-2-carboxamide (PubChem CID 58596821) has the molecular formula C21H40N2O5S and a molecular weight of 432.63 g/mol. Its IUPAC name is N-[2,3-dimethyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)butyl]-1-methyl-4-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2,3-dimethyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)butyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
PubChem CID58596821
Molecular FormulaC21H40N2O5S
Molecular Weight432.63 g/mol
Exact Mass432.27
IUPAC NameN-[2,3-dimethyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)butyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
SMILESCCCC1CC(C(=O)NC(C(C)C(C)C)C2OC(SC)C(O)C(O)C2O)N(C)C1
InChIInChI=1S/C21H40N2O5S/c1-7-8-13-9-14(23(5)10-13)20(27)22-15(12(4)11(2)3)19-17(25)16(24)18(26)21(28-19)29-6/h11-19,21,24-26H,7-10H2,1-6H3,(H,22,27)
InChIKeyWVZKNMBCHQPPQU-UHFFFAOYSA-N
XLogP1.05
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,3-dimethyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)butyl]-1-methyl-4-propylpyrrolidine-2-carboxamide?
The IUPAC name of N-[2,3-dimethyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)butyl]-1-methyl-4-propylpyrrolidine-2-carboxamide (CID 58596821) is N-[2,3-dimethyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)butyl]-1-methyl-4-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2,3-dimethyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)butyl]-1-methyl-4-propylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[2,3-dimethyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)butyl]-1-methyl-4-propylpyrrolidine-2-carboxamide is CCCC1CC(C(=O)NC(C(C)C(C)C)C2OC(SC)C(O)C(O)C2O)N(C)C1.
What is the InChIKey of N-[2,3-dimethyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)butyl]-1-methyl-4-propylpyrrolidine-2-carboxamide?
The InChIKey is WVZKNMBCHQPPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O5S/c1-7-8-13-9-14(23(5)10-13)20(27)22-15(12(4)11(2)3)19-17(25)16(24)18(26)21(28-19)29-6/h11-19,21,24-26H,7-10H2,1-6H3,(H,22,27).
What are the key properties of N-[2,3-dimethyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)butyl]-1-methyl-4-propylpyrrolidine-2-carboxamide?
N-[2,3-dimethyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)butyl]-1-methyl-4-propylpyrrolidine-2-carboxamide has a molecular weight of 432.63 g/mol, XLogP of 1.05, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dimethyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)butyl]-1-methyl-4-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 58596821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).