tert-butyl N-[2-[2-[2-propoxyethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethyl]carbamate

C26H48N2O9 — CID 157489844

About tert-butyl N-[2-[2-[2-propoxyethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-propoxyethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethyl]carbamate (PubChem CID 157489844) has the molecular formula C26H48N2O9 and a molecular weight of 532.68 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-propoxyethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-propoxyethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethyl]carbamate
• PubChem CID: 157489844
• Molecular Formula: C26H48N2O9
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.34
• IUPAC Name: tert-butyl N-[2-[2-[2-propoxyethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethyl]carbamate
• SMILES: C#CCOCCOCCOCCOCCC(=O)N(CCOCCC)CCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H48N2O9/c1-6-12-31-16-10-28(11-17-34-15-9-27-25(30)37-26(3,4)5)24(29)8-14-33-19-21-36-23-22-35-20-18-32-13-7-2/h2H,6,8-23H2,1,3-5H3,(H,27,30)
• InChIKey: XLNIPDWVJFXMRB-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 114.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-propoxyethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-propoxyethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethyl]carbamate (CID 157489844) is tert-butyl N-[2-[2-[2-propoxyethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-propoxyethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-propoxyethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethyl]carbamate is C#CCOCCOCCOCCOCCC(=O)N(CCOCCC)CCOCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[2-[2-propoxyethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethyl]carbamate?

The InChIKey is XLNIPDWVJFXMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O9/c1-6-12-31-16-10-28(11-17-34-15-9-27-25(30)37-26(3,4)5)24(29)8-14-33-19-21-36-23-22-35-20-18-32-13-7-2/h2H,6,8-23H2,1,3-5H3,(H,27,30).

What are the key properties of tert-butyl N-[2-[2-[2-propoxyethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-propoxyethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethyl]carbamate has a molecular weight of 532.68 g/mol, XLogP of 1.87, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-propoxyethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 157489844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).