tert-butyl 3-[2-[2-[3-[bis[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate

C30H61N3O12 — CID 163296941

About tert-butyl 3-[2-[2-[3-[bis[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[3-[bis[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate (PubChem CID 163296941) has the molecular formula C30H61N3O12 and a molecular weight of 655.83 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[3-[bis[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[3-[bis[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 163296941
• Molecular Formula: C30H61N3O12
• Molecular Weight: 655.83 g/mol
• Exact Mass: 655.43
• IUPAC Name: tert-butyl 3-[2-[2-[3-[bis[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCC(=O)N(CCOCCOCCOCCN)CCOCCOCCOCCN
• InChI: InChI=1S/C30H61N3O12/c1-30(2,3)45-29(35)5-11-37-17-23-42-22-16-36-10-4-28(34)33(8-14-40-20-26-43-24-18-38-12-6-31)9-15-41-21-27-44-25-19-39-13-7-32/h4-27,31-32H2,1-3H3
• InChIKey: AQQRMNHDRMEUHG-UHFFFAOYSA-N
• XLogP: 0.00
• TPSA: 181.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.83
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[3-[bis[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[3-[bis[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate (CID 163296941) is tert-butyl 3-[2-[2-[3-[bis[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[3-[bis[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[3-[bis[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCOCCC(=O)N(CCOCCOCCOCCN)CCOCCOCCOCCN.

What is the InChIKey of tert-butyl 3-[2-[2-[3-[bis[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate?

The InChIKey is AQQRMNHDRMEUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61N3O12/c1-30(2,3)45-29(35)5-11-37-17-23-42-22-16-36-10-4-28(34)33(8-14-40-20-26-43-24-18-38-12-6-31)9-15-41-21-27-44-25-19-39-13-7-32/h4-27,31-32H2,1-3H3.

What are the key properties of tert-butyl 3-[2-[2-[3-[bis[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[3-[bis[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate has a molecular weight of 655.83 g/mol, XLogP of 0.00, 34 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[3-[bis[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 163296941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).