tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate

C28H52N6O4 — CID 11092722

About tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate

tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate (PubChem CID 11092722) has the molecular formula C28H52N6O4 and a molecular weight of 536.76 g/mol. Its IUPAC name is tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
• PubChem CID: 11092722
• Molecular Formula: C28H52N6O4
• Molecular Weight: 536.76 g/mol
• Exact Mass: 536.41
• IUPAC Name: tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCN(CCCC#N)CCCCN(CCCC#N)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H52N6O4/c1-27(2,3)37-25(35)31-17-13-23-33(19-9-7-15-29)21-11-12-22-34(20-10-8-16-30)24-14-18-32-26(36)38-28(4,5)6/h7-14,17-24H2,1-6H3,(H,31,35)(H,32,36)
• InChIKey: HXJYRJUIOIUVOM-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 130.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.76
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate (CID 11092722) is tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN(CCCC#N)CCCCN(CCCC#N)CCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate?

The InChIKey is HXJYRJUIOIUVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N6O4/c1-27(2,3)37-25(35)31-17-13-23-33(19-9-7-15-29)21-11-12-22-34(20-10-8-16-30)24-14-18-32-26(36)38-28(4,5)6/h7-14,17-24H2,1-6H3,(H,31,35)(H,32,36).

What are the key properties of tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate?

tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate has a molecular weight of 536.76 g/mol, XLogP of 4.81, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate is sourced from PubChem (CID 11092722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).