tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate

C42H81N5O6 — CID 11093883

About tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate

tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate (PubChem CID 11093883) has the molecular formula C42H81N5O6 and a molecular weight of 752.14 g/mol. Its IUPAC name is tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate
• PubChem CID: 11093883
• Molecular Formula: C42H81N5O6
• Molecular Weight: 752.14 g/mol
• Exact Mass: 751.62
• IUPAC Name: tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCCN(CCCCCCCCCCCCN(CCCCCCNCCC#N)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C42H81N5O6/c1-40(2,3)51-37(48)45-32-23-17-21-27-36-47(39(50)53-42(7,8)9)34-25-19-15-13-11-10-12-14-18-24-33-46(38(49)52-41(4,5)6)35-26-20-16-22-30-44-31-28-29-43/h44H,10-28,30-36H2,1-9H3,(H,45,48)
• InChIKey: DEQLSLMRLNWEGJ-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 133.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.14
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate?

The IUPAC name of tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate (CID 11093883) is tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate?

The canonical SMILES for tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate is CC(C)(C)OC(=O)NCCCCCCN(CCCCCCCCCCCCN(CCCCCCNCCC#N)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate?

The InChIKey is DEQLSLMRLNWEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H81N5O6/c1-40(2,3)51-37(48)45-32-23-17-21-27-36-47(39(50)53-42(7,8)9)34-25-19-15-13-11-10-12-14-18-24-33-46(38(49)52-41(4,5)6)35-26-20-16-22-30-44-31-28-29-43/h44H,10-28,30-36H2,1-9H3,(H,45,48).

What are the key properties of tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate?

tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate has a molecular weight of 752.14 g/mol, XLogP of 10.51, 29 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate is sourced from PubChem (CID 11093883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).