tert-butyl N-[6-[2-[bis(2-cyanoethyl)amino]ethyl-[2-[2-cyanoethyl(2-isocyanoethyl)amino]ethyl]amino]hexyl]carbamate

C27H46N8O2 — CID 58892752

About tert-butyl N-[6-[2-[bis(2-cyanoethyl)amino]ethyl-[2-[2-cyanoethyl(2-isocyanoethyl)amino]ethyl]amino]hexyl]carbamate

tert-butyl N-[6-[2-[bis(2-cyanoethyl)amino]ethyl-[2-[2-cyanoethyl(2-isocyanoethyl)amino]ethyl]amino]hexyl]carbamate (PubChem CID 58892752) has the molecular formula C27H46N8O2 and a molecular weight of 514.72 g/mol. Its IUPAC name is tert-butyl N-[6-[2-[bis(2-cyanoethyl)amino]ethyl-[2-[2-cyanoethyl(2-isocyanoethyl)amino]ethyl]amino]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[2-[bis(2-cyanoethyl)amino]ethyl-[2-[2-cyanoethyl(2-isocyanoethyl)amino]ethyl]amino]hexyl]carbamate
• PubChem CID: 58892752
• Molecular Formula: C27H46N8O2
• Molecular Weight: 514.72 g/mol
• Exact Mass: 514.37
• IUPAC Name: tert-butyl N-[6-[2-[bis(2-cyanoethyl)amino]ethyl-[2-[2-cyanoethyl(2-isocyanoethyl)amino]ethyl]amino]hexyl]carbamate
• SMILES: [C-]#[N+]CCN(CCC#N)CCN(CCCCCCNC(=O)OC(C)(C)C)CCN(CCC#N)CCC#N
• InChI: InChI=1S/C27H46N8O2/c1-27(2,3)37-26(36)32-15-7-5-6-8-17-35(24-22-33(18-9-12-28)19-10-13-29)25-23-34(20-11-14-30)21-16-31-4/h5-11,15-25H2,1-3H3,(H,32,36)
• InChIKey: YKFHWAIEVRRIQA-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 123.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.72
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-[bis(2-cyanoethyl)amino]ethyl-[2-[2-cyanoethyl(2-isocyanoethyl)amino]ethyl]amino]hexyl]carbamate?

The IUPAC name of tert-butyl N-[6-[2-[bis(2-cyanoethyl)amino]ethyl-[2-[2-cyanoethyl(2-isocyanoethyl)amino]ethyl]amino]hexyl]carbamate (CID 58892752) is tert-butyl N-[6-[2-[bis(2-cyanoethyl)amino]ethyl-[2-[2-cyanoethyl(2-isocyanoethyl)amino]ethyl]amino]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[2-[bis(2-cyanoethyl)amino]ethyl-[2-[2-cyanoethyl(2-isocyanoethyl)amino]ethyl]amino]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[2-[bis(2-cyanoethyl)amino]ethyl-[2-[2-cyanoethyl(2-isocyanoethyl)amino]ethyl]amino]hexyl]carbamate is [C-]#[N+]CCN(CCC#N)CCN(CCCCCCNC(=O)OC(C)(C)C)CCN(CCC#N)CCC#N.

What is the InChIKey of tert-butyl N-[6-[2-[bis(2-cyanoethyl)amino]ethyl-[2-[2-cyanoethyl(2-isocyanoethyl)amino]ethyl]amino]hexyl]carbamate?

The InChIKey is YKFHWAIEVRRIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N8O2/c1-27(2,3)37-26(36)32-15-7-5-6-8-17-35(24-22-33(18-9-12-28)19-10-13-29)25-23-34(20-11-14-30)21-16-31-4/h5-11,15-25H2,1-3H3,(H,32,36).

What are the key properties of tert-butyl N-[6-[2-[bis(2-cyanoethyl)amino]ethyl-[2-[2-cyanoethyl(2-isocyanoethyl)amino]ethyl]amino]hexyl]carbamate?

tert-butyl N-[6-[2-[bis(2-cyanoethyl)amino]ethyl-[2-[2-cyanoethyl(2-isocyanoethyl)amino]ethyl]amino]hexyl]carbamate has a molecular weight of 514.72 g/mol, XLogP of 3.64, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[2-[bis(2-cyanoethyl)amino]ethyl-[2-[2-cyanoethyl(2-isocyanoethyl)amino]ethyl]amino]hexyl]carbamate is sourced from PubChem (CID 58892752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).