tert-butyl N-[2-[2-[2-[bis[3-(3-amino-3-methylbutoxy)-3-methylbutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbamate;ethane

C33H70N4O8 — CID 145317467

About tert-butyl N-[2-[2-[2-[bis[3-(3-amino-3-methylbutoxy)-3-methylbutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbamate;ethane

tert-butyl N-[2-[2-[2-[bis[3-(3-amino-3-methylbutoxy)-3-methylbutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbamate;ethane (PubChem CID 145317467) has the molecular formula C33H70N4O8 and a molecular weight of 650.94 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[bis[3-(3-amino-3-methylbutoxy)-3-methylbutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[bis[3-(3-amino-3-methylbutoxy)-3-methylbutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbamate;ethane
• PubChem CID: 145317467
• Molecular Formula: C33H70N4O8
• Molecular Weight: 650.94 g/mol
• Exact Mass: 650.52
• IUPAC Name: tert-butyl N-[2-[2-[2-[bis[3-(3-amino-3-methylbutoxy)-3-methylbutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbamate;ethane
• SMILES: CC.CC(C)(N)CCOC(C)(C)CCN(CCC(C)(C)OCCC(C)(C)N)C(=O)COCCOCCONC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H64N4O8.C2H6/c1-27(2,3)43-26(37)34-42-23-22-38-20-21-39-24-25(36)35(16-12-30(8,9)40-18-14-28(4,5)32)17-13-31(10,11)41-19-15-29(6,7)33;1-2/h12-24,32-33H2,1-11H3,(H,34,37);1-2H3
• InChIKey: ZURJPGUVCNPCLF-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 156.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.94
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[bis[3-(3-amino-3-methylbutoxy)-3-methylbutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbamate;ethane?

The IUPAC name of tert-butyl N-[2-[2-[2-[bis[3-(3-amino-3-methylbutoxy)-3-methylbutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbamate;ethane (CID 145317467) is tert-butyl N-[2-[2-[2-[bis[3-(3-amino-3-methylbutoxy)-3-methylbutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbamate;ethane.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[bis[3-(3-amino-3-methylbutoxy)-3-methylbutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbamate;ethane?

The canonical SMILES for tert-butyl N-[2-[2-[2-[bis[3-(3-amino-3-methylbutoxy)-3-methylbutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbamate;ethane is CC.CC(C)(N)CCOC(C)(C)CCN(CCC(C)(C)OCCC(C)(C)N)C(=O)COCCOCCONC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[2-[2-[bis[3-(3-amino-3-methylbutoxy)-3-methylbutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbamate;ethane?

The InChIKey is ZURJPGUVCNPCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64N4O8.C2H6/c1-27(2,3)43-26(37)34-42-23-22-38-20-21-39-24-25(36)35(16-12-30(8,9)40-18-14-28(4,5)32)17-13-31(10,11)41-19-15-29(6,7)33;1-2/h12-24,32-33H2,1-11H3,(H,34,37);1-2H3.

What are the key properties of tert-butyl N-[2-[2-[2-[bis[3-(3-amino-3-methylbutoxy)-3-methylbutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbamate;ethane?

tert-butyl N-[2-[2-[2-[bis[3-(3-amino-3-methylbutoxy)-3-methylbutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbamate;ethane has a molecular weight of 650.94 g/mol, XLogP of 4.96, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[bis[3-(3-amino-3-methylbutoxy)-3-methylbutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbamate;ethane is sourced from PubChem (CID 145317467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).