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

C26H49N3O5 — CID 10505012

IUPACtert-butyl N-[3-[bis(prop-2-enyl)amino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butyl]carbamate
SMILESC=CCN(CC=C)CCCN(CCCCOCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=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)
InChIKeyBMQBJNADVKGJGH-UHFFFAOYSA-N
MW483.69 g/mol
LogP5.00
Rot. Bonds17

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 Nametert-butyl N-[3-[bis(prop-2-enyl)amino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butyl]carbamate
PubChem CID10505012
Molecular FormulaC26H49N3O5
Molecular Weight483.69 g/mol
Exact Mass483.37
IUPAC Nametert-butyl N-[3-[bis(prop-2-enyl)amino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butyl]carbamate
SMILESC=CCN(CC=C)CCCN(CCCCOCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=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)
InChIKeyBMQBJNADVKGJGH-UHFFFAOYSA-N
XLogP5.00
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.69
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).