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

C20H38N2O6S — CID 72753113

IUPACN-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide
SMILESCCCOCC1CCNC(C(=O)NC(C(C)C)C2OC(SC)C(O)C(O)C2O)C1
InChIInChI=1S/C20H38N2O6S/c1-5-8-27-10-12-6-7-21-13(9-12)19(26)22-14(11(2)3)18-16(24)15(23)17(25)20(28-18)29-4/h11-18,20-21,23-25H,5-10H2,1-4H3,(H,22,26)
InChIKeyOOUQMRQKNGYBDO-UHFFFAOYSA-N
MW434.60 g/mol
LogP0.09
Rot. Bonds9

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

N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide (PubChem CID 72753113) has the molecular formula C20H38N2O6S and a molecular weight of 434.60 g/mol. Its IUPAC name is N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide
PubChem CID72753113
Molecular FormulaC20H38N2O6S
Molecular Weight434.60 g/mol
Exact Mass434.25
IUPAC NameN-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide
SMILESCCCOCC1CCNC(C(=O)NC(C(C)C)C2OC(SC)C(O)C(O)C2O)C1
InChIInChI=1S/C20H38N2O6S/c1-5-8-27-10-12-6-7-21-13(9-12)19(26)22-14(11(2)3)18-16(24)15(23)17(25)20(28-18)29-4/h11-18,20-21,23-25H,5-10H2,1-4H3,(H,22,26)
InChIKeyOOUQMRQKNGYBDO-UHFFFAOYSA-N
XLogP0.09
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 50.09
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 N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide?
The IUPAC name of N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide (CID 72753113) is N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide.
What is the SMILES notation for N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide?
The canonical SMILES for N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide is CCCOCC1CCNC(C(=O)NC(C(C)C)C2OC(SC)C(O)C(O)C2O)C1.
What is the InChIKey of N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide?
The InChIKey is OOUQMRQKNGYBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O6S/c1-5-8-27-10-12-6-7-21-13(9-12)19(26)22-14(11(2)3)18-16(24)15(23)17(25)20(28-18)29-4/h11-18,20-21,23-25H,5-10H2,1-4H3,(H,22,26).
What are the key properties of N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide?
N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide has a molecular weight of 434.60 g/mol, XLogP of 0.09, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide is sourced from PubChem (CID 72753113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).