2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate

C16H28N2O5S2 — CID 11689715

IUPAC2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate
SMILESCC(=O)OCCSSCCOC(=O)NCC1(CC(N)=O)CCCCC1
InChIInChI=1S/C16H28N2O5S2/c1-13(19)22-7-9-24-25-10-8-23-15(21)18-12-16(11-14(17)20)5-3-2-4-6-16/h2-12H2,1H3,(H2,17,20)(H,18,21)
InChIKeyUPKOCQKLXMYUSX-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.48
Rot. Bonds11

About 2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate

2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate (PubChem CID 11689715) has the molecular formula C16H28N2O5S2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate.

Molecular Properties

Compound Name2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate
PubChem CID11689715
Molecular FormulaC16H28N2O5S2
Molecular Weight392.54 g/mol
Exact Mass392.14
IUPAC Name2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate
SMILESCC(=O)OCCSSCCOC(=O)NCC1(CC(N)=O)CCCCC1
InChIInChI=1S/C16H28N2O5S2/c1-13(19)22-7-9-24-25-10-8-23-15(21)18-12-16(11-14(17)20)5-3-2-4-6-16/h2-12H2,1H3,(H2,17,20)(H,18,21)
InChIKeyUPKOCQKLXMYUSX-UHFFFAOYSA-N
XLogP2.48
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate?
The IUPAC name of 2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate (CID 11689715) is 2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate.
What is the SMILES notation for 2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate?
The canonical SMILES for 2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate is CC(=O)OCCSSCCOC(=O)NCC1(CC(N)=O)CCCCC1.
What is the InChIKey of 2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate?
The InChIKey is UPKOCQKLXMYUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5S2/c1-13(19)22-7-9-24-25-10-8-23-15(21)18-12-16(11-14(17)20)5-3-2-4-6-16/h2-12H2,1H3,(H2,17,20)(H,18,21).
What are the key properties of 2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate?
2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate has a molecular weight of 392.54 g/mol, XLogP of 2.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate is sourced from PubChem (CID 11689715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).