3-methyl-N-[2-[2-[2-(3-methylbutanoylamino)ethylsulfanyl]cyclohexyl]sulfanylethyl]butanamide

C20H38N2O2S2 — CID 126736007

IUPAC3-methyl-N-[2-[2-[2-(3-methylbutanoylamino)ethylsulfanyl]cyclohexyl]sulfanylethyl]butanamide
SMILESCC(C)CC(=O)NCCSC1CCCCC1SCCNC(=O)CC(C)C
InChIInChI=1S/C20H38N2O2S2/c1-15(2)13-19(23)21-9-11-25-17-7-5-6-8-18(17)26-12-10-22-20(24)14-16(3)4/h15-18H,5-14H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyLVDFBTZZTZQZCU-UHFFFAOYSA-N
MW402.67 g/mol
LogP4.09
Rot. Bonds12

About 3-methyl-N-[2-[2-[2-(3-methylbutanoylamino)ethylsulfanyl]cyclohexyl]sulfanylethyl]butanamide

3-methyl-N-[2-[2-[2-(3-methylbutanoylamino)ethylsulfanyl]cyclohexyl]sulfanylethyl]butanamide (PubChem CID 126736007) has the molecular formula C20H38N2O2S2 and a molecular weight of 402.67 g/mol. Its IUPAC name is 3-methyl-N-[2-[2-[2-(3-methylbutanoylamino)ethylsulfanyl]cyclohexyl]sulfanylethyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2-[2-[2-(3-methylbutanoylamino)ethylsulfanyl]cyclohexyl]sulfanylethyl]butanamide
PubChem CID126736007
Molecular FormulaC20H38N2O2S2
Molecular Weight402.67 g/mol
Exact Mass402.24
IUPAC Name3-methyl-N-[2-[2-[2-(3-methylbutanoylamino)ethylsulfanyl]cyclohexyl]sulfanylethyl]butanamide
SMILESCC(C)CC(=O)NCCSC1CCCCC1SCCNC(=O)CC(C)C
InChIInChI=1S/C20H38N2O2S2/c1-15(2)13-19(23)21-9-11-25-17-7-5-6-8-18(17)26-12-10-22-20(24)14-16(3)4/h15-18H,5-14H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyLVDFBTZZTZQZCU-UHFFFAOYSA-N
XLogP4.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.67
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-methyl-N-[2-[2-[2-(3-methylbutanoylamino)ethylsulfanyl]cyclohexyl]sulfanylethyl]butanamide?
The IUPAC name of 3-methyl-N-[2-[2-[2-(3-methylbutanoylamino)ethylsulfanyl]cyclohexyl]sulfanylethyl]butanamide (CID 126736007) is 3-methyl-N-[2-[2-[2-(3-methylbutanoylamino)ethylsulfanyl]cyclohexyl]sulfanylethyl]butanamide.
What is the SMILES notation for 3-methyl-N-[2-[2-[2-(3-methylbutanoylamino)ethylsulfanyl]cyclohexyl]sulfanylethyl]butanamide?
The canonical SMILES for 3-methyl-N-[2-[2-[2-(3-methylbutanoylamino)ethylsulfanyl]cyclohexyl]sulfanylethyl]butanamide is CC(C)CC(=O)NCCSC1CCCCC1SCCNC(=O)CC(C)C.
What is the InChIKey of 3-methyl-N-[2-[2-[2-(3-methylbutanoylamino)ethylsulfanyl]cyclohexyl]sulfanylethyl]butanamide?
The InChIKey is LVDFBTZZTZQZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O2S2/c1-15(2)13-19(23)21-9-11-25-17-7-5-6-8-18(17)26-12-10-22-20(24)14-16(3)4/h15-18H,5-14H2,1-4H3,(H,21,23)(H,22,24).
What are the key properties of 3-methyl-N-[2-[2-[2-(3-methylbutanoylamino)ethylsulfanyl]cyclohexyl]sulfanylethyl]butanamide?
3-methyl-N-[2-[2-[2-(3-methylbutanoylamino)ethylsulfanyl]cyclohexyl]sulfanylethyl]butanamide has a molecular weight of 402.67 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[2-[2-(3-methylbutanoylamino)ethylsulfanyl]cyclohexyl]sulfanylethyl]butanamide is sourced from PubChem (CID 126736007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).