tert-butyl N-[3-[1H-imidazol-5-ylmethyl-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]amino]propyl]carbamate

C30H54N6O6 — CID 164540677

About tert-butyl N-[3-[1H-imidazol-5-ylmethyl-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]amino]propyl]carbamate

tert-butyl N-[3-[1H-imidazol-5-ylmethyl-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]amino]propyl]carbamate (PubChem CID 164540677) has the molecular formula C30H54N6O6 and a molecular weight of 594.80 g/mol. Its IUPAC name is tert-butyl N-[3-[1H-imidazol-5-ylmethyl-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[1H-imidazol-5-ylmethyl-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]amino]propyl]carbamate
• PubChem CID: 164540677
• Molecular Formula: C30H54N6O6
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.41
• IUPAC Name: tert-butyl N-[3-[1H-imidazol-5-ylmethyl-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]amino]propyl]carbamate
• SMILES: C#CCOCCOCCOCCOCCN1CCN(CCCN(CCCNC(=O)OC(C)(C)C)Cc2cnc[nH]2)CC1
• InChI: InChI=1S/C30H54N6O6/c1-5-17-38-19-21-40-23-24-41-22-20-39-18-16-35-14-12-34(13-15-35)10-7-11-36(26-28-25-31-27-33-28)9-6-8-32-29(37)42-30(2,3)4/h1,25,27H,6-24,26H2,2-4H3,(H,31,33)(H,32,37)
• InChIKey: CEQNEGNORKNFPT-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 113.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-[1H-imidazol-5-ylmethyl-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[1H-imidazol-5-ylmethyl-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]amino]propyl]carbamate (CID 164540677) is tert-butyl N-[3-[1H-imidazol-5-ylmethyl-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[1H-imidazol-5-ylmethyl-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[1H-imidazol-5-ylmethyl-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]amino]propyl]carbamate is C#CCOCCOCCOCCOCCN1CCN(CCCN(CCCNC(=O)OC(C)(C)C)Cc2cnc[nH]2)CC1.

What is the InChIKey of tert-butyl N-[3-[1H-imidazol-5-ylmethyl-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]amino]propyl]carbamate?

The InChIKey is CEQNEGNORKNFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N6O6/c1-5-17-38-19-21-40-23-24-41-22-20-39-18-16-35-14-12-34(13-15-35)10-7-11-36(26-28-25-31-27-33-28)9-6-8-32-29(37)42-30(2,3)4/h1,25,27H,6-24,26H2,2-4H3,(H,31,33)(H,32,37).

What are the key properties of tert-butyl N-[3-[1H-imidazol-5-ylmethyl-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]amino]propyl]carbamate?

tert-butyl N-[3-[1H-imidazol-5-ylmethyl-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]amino]propyl]carbamate has a molecular weight of 594.80 g/mol, XLogP of 1.83, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[1H-imidazol-5-ylmethyl-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]amino]propyl]carbamate is sourced from PubChem (CID 164540677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).