2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate

C28H50N2O6S2 — CID 170107844

About 2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate

2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate (PubChem CID 170107844) has the molecular formula C28H50N2O6S2 and a molecular weight of 574.85 g/mol. Its IUPAC name is 2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate.

Molecular Properties

• Compound Name: 2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate
• PubChem CID: 170107844
• Molecular Formula: C28H50N2O6S2
• Molecular Weight: 574.85 g/mol
• Exact Mass: 574.31
• IUPAC Name: 2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate
• SMILES: CCCCN(CCOC(=O)CC1CCOC(C)C1)SSN(CCCC)CCOC(=O)CC1CCC2OC2C1
• InChI: InChI=1S/C28H50N2O6S2/c1-4-6-11-29(13-16-34-27(31)20-23-8-9-25-26(19-23)36-25)37-38-30(12-7-5-2)14-17-35-28(32)21-24-10-15-33-22(3)18-24/h22-26H,4-21H2,1-3H3
• InChIKey: RVPPTZJUVGYARK-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 80.84 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.85
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate?

The IUPAC name of 2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate (CID 170107844) is 2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate.

What is the SMILES notation for 2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate?

The canonical SMILES for 2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate is CCCCN(CCOC(=O)CC1CCOC(C)C1)SSN(CCCC)CCOC(=O)CC1CCC2OC2C1.

What is the InChIKey of 2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate?

The InChIKey is RVPPTZJUVGYARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N2O6S2/c1-4-6-11-29(13-16-34-27(31)20-23-8-9-25-26(19-23)36-25)37-38-30(12-7-5-2)14-17-35-28(32)21-24-10-15-33-22(3)18-24/h22-26H,4-21H2,1-3H3.

What are the key properties of 2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate?

2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate has a molecular weight of 574.85 g/mol, XLogP of 5.65, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate is sourced from PubChem (CID 170107844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).