tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazin-1-yl]-4-oxobutyl]carbamate

C22H40N4O6 — CID 10647474

IUPACtert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazin-1-yl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCN(C(=O)CCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H40N4O6/c1-21(2,3)31-19(29)23-11-7-9-17(27)25-13-15-26(16-14-25)18(28)10-8-12-24-20(30)32-22(4,5)6/h7-16H2,1-6H3,(H,23,29)(H,24,30)
InChIKeyKEBYOUMZTIWCIE-UHFFFAOYSA-N
MW456.58 g/mol
LogP2.27
Rot. Bonds8

About tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazin-1-yl]-4-oxobutyl]carbamate

tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazin-1-yl]-4-oxobutyl]carbamate (PubChem CID 10647474) has the molecular formula C22H40N4O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazin-1-yl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazin-1-yl]-4-oxobutyl]carbamate
PubChem CID10647474
Molecular FormulaC22H40N4O6
Molecular Weight456.58 g/mol
Exact Mass456.29
IUPAC Nametert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazin-1-yl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCN(C(=O)CCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H40N4O6/c1-21(2,3)31-19(29)23-11-7-9-17(27)25-13-15-26(16-14-25)18(28)10-8-12-24-20(30)32-22(4,5)6/h7-16H2,1-6H3,(H,23,29)(H,24,30)
InChIKeyKEBYOUMZTIWCIE-UHFFFAOYSA-N
XLogP2.27
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazin-1-yl]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazin-1-yl]-4-oxobutyl]carbamate (CID 10647474) is tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazin-1-yl]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazin-1-yl]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazin-1-yl]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)N1CCN(C(=O)CCCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazin-1-yl]-4-oxobutyl]carbamate?
The InChIKey is KEBYOUMZTIWCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O6/c1-21(2,3)31-19(29)23-11-7-9-17(27)25-13-15-26(16-14-25)18(28)10-8-12-24-20(30)32-22(4,5)6/h7-16H2,1-6H3,(H,23,29)(H,24,30).
What are the key properties of tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazin-1-yl]-4-oxobutyl]carbamate?
tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazin-1-yl]-4-oxobutyl]carbamate has a molecular weight of 456.58 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazin-1-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 10647474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).