tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate

C25H44N4O4 — CID 11305814

About tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate

tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate (PubChem CID 11305814) has the molecular formula C25H44N4O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate
• PubChem CID: 11305814
• Molecular Formula: C25H44N4O4
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.34
• IUPAC Name: tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCC#N)CCCCCCCCCN(CCC#N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H44N4O4/c1-24(2,3)32-22(30)28(20-14-16-26)18-12-10-8-7-9-11-13-19-29(21-15-17-27)23(31)33-25(4,5)6/h7-15,18-21H2,1-6H3
• InChIKey: BMZKXRHSKXBWBG-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 106.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate?

The IUPAC name of tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate (CID 11305814) is tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate.

What is the SMILES notation for tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate?

The canonical SMILES for tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate is CC(C)(C)OC(=O)N(CCC#N)CCCCCCCCCN(CCC#N)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate?

The InChIKey is BMZKXRHSKXBWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O4/c1-24(2,3)32-22(30)28(20-14-16-26)18-12-10-8-7-9-11-13-19-29(21-15-17-27)23(31)33-25(4,5)6/h7-15,18-21H2,1-6H3.

What are the key properties of tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate?

tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate has a molecular weight of 464.65 g/mol, XLogP of 6.02, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate is sourced from PubChem (CID 11305814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).