tert-butyl N-[3-[bis(prop-2-enyl)amino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butyl]carbamate

C26H49N3O5 — CID 10505012

About tert-butyl N-[3-[bis(prop-2-enyl)amino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butyl]carbamate

tert-butyl N-[3-[bis(prop-2-enyl)amino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butyl]carbamate (PubChem CID 10505012) has the molecular formula C26H49N3O5 and a molecular weight of 483.69 g/mol. Its IUPAC name is tert-butyl N-[3-[bis(prop-2-enyl)amino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[bis(prop-2-enyl)amino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butyl]carbamate
• PubChem CID: 10505012
• Molecular Formula: C26H49N3O5
• Molecular Weight: 483.69 g/mol
• Exact Mass: 483.37
• IUPAC Name: tert-butyl N-[3-[bis(prop-2-enyl)amino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butyl]carbamate
• SMILES: C=CCN(CC=C)CCCN(CCCCOCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H49N3O5/c1-9-16-28(17-10-2)18-14-20-29(24(31)34-26(6,7)8)19-11-12-21-32-22-13-15-27-23(30)33-25(3,4)5/h9-10H,1-2,11-22H2,3-8H3,(H,27,30)
• InChIKey: BMQBJNADVKGJGH-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.69
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[bis(prop-2-enyl)amino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butyl]carbamate?

The IUPAC name of tert-butyl N-[3-[bis(prop-2-enyl)amino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butyl]carbamate (CID 10505012) is tert-butyl N-[3-[bis(prop-2-enyl)amino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[bis(prop-2-enyl)amino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butyl]carbamate is C=CCN(CC=C)CCCN(CCCCOCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

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

The InChIKey is BMQBJNADVKGJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N3O5/c1-9-16-28(17-10-2)18-14-20-29(24(31)34-26(6,7)8)19-11-12-21-32-22-13-15-27-23(30)33-25(3,4)5/h9-10H,1-2,11-22H2,3-8H3,(H,27,30).

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

tert-butyl N-[3-[bis(prop-2-enyl)amino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butyl]carbamate has a molecular weight of 483.69 g/mol, XLogP of 5.00, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[bis(prop-2-enyl)amino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butyl]carbamate is sourced from PubChem (CID 10505012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).