tert-butyl N-[4-[(3-acetamido-1,1,3,3-tetradeuteriopropyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

About tert-butyl N-[4-[(3-acetamido-1,1,3,3-tetradeuteriopropyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-[4-[(3-acetamido-1,1,3,3-tetradeuteriopropyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 23635716) has the molecular formula C22H44N4O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-acetamido-1,1,3,3-tetradeuteriopropyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[4-[(3-acetamido-1,1,3,3-tetradeuteriopropyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID	23635716
Molecular Formula	C22H44N4O5
Molecular Weight	448.64 g/mol
Exact Mass	448.36
IUPAC Name	tert-butyl N-[4-[(3-acetamido-1,1,3,3-tetradeuteriopropyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILES	[2H]C([2H])(CC([2H])([2H])NC(C)=O)NCCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI	InChI=1S/C22H44N4O5/c1-18(27)24-14-10-13-23-12-8-9-16-26(20(29)31-22(5,6)7)17-11-15-25-19(28)30-21(2,3)4/h23H,8-17H2,1-7H3,(H,24,27)(H,25,28)/i13D2,14D2
InChIKey	BDYAXGQXSZNQFF-RYIWKTDQSA-N
XLogP	3.03
TPSA	109.00 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.64
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-acetamido-1,1,3,3-tetradeuteriopropyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-[4-[(3-acetamido-1,1,3,3-tetradeuteriopropyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 23635716) is tert-butyl N-[4-[(3-acetamido-1,1,3,3-tetradeuteriopropyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[(3-acetamido-1,1,3,3-tetradeuteriopropyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[(3-acetamido-1,1,3,3-tetradeuteriopropyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is [2H]C([2H])(CC([2H])([2H])NC(C)=O)NCCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[(3-acetamido-1,1,3,3-tetradeuteriopropyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The InChIKey is BDYAXGQXSZNQFF-RYIWKTDQSA-N. The full InChI is InChI=1S/C22H44N4O5/c1-18(27)24-14-10-13-23-12-8-9-16-26(20(29)31-22(5,6)7)17-11-15-25-19(28)30-21(2,3)4/h23H,8-17H2,1-7H3,(H,24,27)(H,25,28)/i13D2,14D2.

What are the key properties of tert-butyl N-[4-[(3-acetamido-1,1,3,3-tetradeuteriopropyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

tert-butyl N-[4-[(3-acetamido-1,1,3,3-tetradeuteriopropyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 448.64 g/mol, XLogP of 3.03, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(3-acetamido-1,1,3,3-tetradeuteriopropyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 23635716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).