tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[2-[2-[7-methyl-7-(methyldisulfanyl)-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(methyldisulfanyl)pentanoate

C47H90N4O15S4 — CID 159927733

About tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[2-[2-[7-methyl-7-(methyldisulfanyl)-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(methyldisulfanyl)pentanoate

tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[2-[2-[7-methyl-7-(methyldisulfanyl)-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(methyldisulfanyl)pentanoate (PubChem CID 159927733) has the molecular formula C47H90N4O15S4 and a molecular weight of 1079.52 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[2-[2-[7-methyl-7-(methyldisulfanyl)-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(methyldisulfanyl)pentanoate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[2-[2-[7-methyl-7-(methyldisulfanyl)-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(methyldisulfanyl)pentanoate
• PubChem CID: 159927733
• Molecular Formula: C47H90N4O15S4
• Molecular Weight: 1079.52 g/mol
• Exact Mass: 1078.53
• IUPAC Name: tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[2-[2-[7-methyl-7-(methyldisulfanyl)-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(methyldisulfanyl)pentanoate
• SMILES: CN(CCOCCOCCOCCN)C(=O)OC(C)(C)C.CSSC(C)(C)CCC(=O)CCCOCCOCCOCCN(C)C(=O)OC(C)(C)C.CSSC(C)(C)CCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C22H43NO6S2.C14H30N2O5.C11H17NO4S2/c1-21(2,3)29-20(25)23(6)12-14-27-16-18-28-17-15-26-13-8-9-19(24)10-11-22(4,5)31-30-7;1-14(2,3)21-13(17)16(4)6-8-19-10-12-20-11-9-18-7-5-15;1-11(2,18-17-3)7-6-10(15)16-12-8(13)4-5-9(12)14/h8-18H2,1-7H3;5-12,15H2,1-4H3;4-7H2,1-3H3
• InChIKey: NZFWIBTVJQFDAL-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 221.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.52
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[2-[2-[7-methyl-7-(methyldisulfanyl)-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(methyldisulfanyl)pentanoate?

The IUPAC name of tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[2-[2-[7-methyl-7-(methyldisulfanyl)-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(methyldisulfanyl)pentanoate (CID 159927733) is tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[2-[2-[7-methyl-7-(methyldisulfanyl)-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(methyldisulfanyl)pentanoate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[2-[2-[7-methyl-7-(methyldisulfanyl)-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(methyldisulfanyl)pentanoate?

The canonical SMILES for tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[2-[2-[7-methyl-7-(methyldisulfanyl)-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(methyldisulfanyl)pentanoate is CN(CCOCCOCCOCCN)C(=O)OC(C)(C)C.CSSC(C)(C)CCC(=O)CCCOCCOCCOCCN(C)C(=O)OC(C)(C)C.CSSC(C)(C)CCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[2-[2-[7-methyl-7-(methyldisulfanyl)-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(methyldisulfanyl)pentanoate?

The InChIKey is NZFWIBTVJQFDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO6S2.C14H30N2O5.C11H17NO4S2/c1-21(2,3)29-20(25)23(6)12-14-27-16-18-28-17-15-26-13-8-9-19(24)10-11-22(4,5)31-30-7;1-14(2,3)21-13(17)16(4)6-8-19-10-12-20-11-9-18-7-5-15;1-11(2,18-17-3)7-6-10(15)16-12-8(13)4-5-9(12)14/h8-18H2,1-7H3;5-12,15H2,1-4H3;4-7H2,1-3H3.

What are the key properties of tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[2-[2-[7-methyl-7-(methyldisulfanyl)-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(methyldisulfanyl)pentanoate?

tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[2-[2-[7-methyl-7-(methyldisulfanyl)-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(methyldisulfanyl)pentanoate has a molecular weight of 1079.52 g/mol, XLogP of 7.85, 35 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[2-[2-[7-methyl-7-(methyldisulfanyl)-4-oxooctoxy]ethoxy]ethoxy]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(methyldisulfanyl)pentanoate is sourced from PubChem (CID 159927733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).