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

C18H31ClN2O6S — CID 139596103

IUPACN-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-5-oxo-4-propylpyrrolidine-2-carboxamide
SMILESCCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1=O
InChIInChI=1S/C18H31ClN2O6S/c1-5-6-9-7-10(21(3)17(9)26)16(25)20-11(8(2)19)15-13(23)12(22)14(24)18(27-15)28-4/h8-15,18,22-24H,5-7H2,1-4H3,(H,20,25)
InChIKeyMQJODWIMZXTPFD-UHFFFAOYSA-N
MW438.97 g/mol
LogP-0.08
Rot. Bonds7

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

N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-5-oxo-4-propylpyrrolidine-2-carboxamide (PubChem CID 139596103) has the molecular formula C18H31ClN2O6S and a molecular weight of 438.97 g/mol. Its IUPAC name is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-5-oxo-4-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-5-oxo-4-propylpyrrolidine-2-carboxamide
PubChem CID139596103
Molecular FormulaC18H31ClN2O6S
Molecular Weight438.97 g/mol
Exact Mass438.16
IUPAC NameN-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-5-oxo-4-propylpyrrolidine-2-carboxamide
SMILESCCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1=O
InChIInChI=1S/C18H31ClN2O6S/c1-5-6-9-7-10(21(3)17(9)26)16(25)20-11(8(2)19)15-13(23)12(22)14(24)18(27-15)28-4/h8-15,18,22-24H,5-7H2,1-4H3,(H,20,25)
InChIKeyMQJODWIMZXTPFD-UHFFFAOYSA-N
XLogP-0.08
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.97
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-5-oxo-4-propylpyrrolidine-2-carboxamide?
The IUPAC name of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-5-oxo-4-propylpyrrolidine-2-carboxamide (CID 139596103) is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-5-oxo-4-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-5-oxo-4-propylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-5-oxo-4-propylpyrrolidine-2-carboxamide is CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1=O.
What is the InChIKey of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-5-oxo-4-propylpyrrolidine-2-carboxamide?
The InChIKey is MQJODWIMZXTPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2O6S/c1-5-6-9-7-10(21(3)17(9)26)16(25)20-11(8(2)19)15-13(23)12(22)14(24)18(27-15)28-4/h8-15,18,22-24H,5-7H2,1-4H3,(H,20,25).
What are the key properties of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-5-oxo-4-propylpyrrolidine-2-carboxamide?
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-5-oxo-4-propylpyrrolidine-2-carboxamide has a molecular weight of 438.97 g/mol, XLogP of -0.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-5-oxo-4-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 139596103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).