tert-butyl 2-[8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]acetate

C24H42N4O6 — CID 11799006

IUPACtert-butyl 2-[8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCCN2CCN(CCCN(CC(=O)OC(C)(C)C)CC1)C(=O)C2=O
InChIInChI=1S/C24H42N4O6/c1-23(2,3)33-19(29)17-25-9-7-11-27-15-16-28(22(32)21(27)31)12-8-10-26(14-13-25)18-20(30)34-24(4,5)6/h7-18H2,1-6H3
InChIKeyQJPGBILGHYFIAK-UHFFFAOYSA-N
MW482.62 g/mol
LogP0.74
Rot. Bonds4

About tert-butyl 2-[8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]acetate

tert-butyl 2-[8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]acetate (PubChem CID 11799006) has the molecular formula C24H42N4O6 and a molecular weight of 482.62 g/mol. Its IUPAC name is tert-butyl 2-[8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]acetate
PubChem CID11799006
Molecular FormulaC24H42N4O6
Molecular Weight482.62 g/mol
Exact Mass482.31
IUPAC Nametert-butyl 2-[8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCCN2CCN(CCCN(CC(=O)OC(C)(C)C)CC1)C(=O)C2=O
InChIInChI=1S/C24H42N4O6/c1-23(2,3)33-19(29)17-25-9-7-11-27-15-16-28(22(32)21(27)31)12-8-10-26(14-13-25)18-20(30)34-24(4,5)6/h7-18H2,1-6H3
InChIKeyQJPGBILGHYFIAK-UHFFFAOYSA-N
XLogP0.74
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]acetate?
The IUPAC name of tert-butyl 2-[8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]acetate (CID 11799006) is tert-butyl 2-[8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]acetate is CC(C)(C)OC(=O)CN1CCCN2CCN(CCCN(CC(=O)OC(C)(C)C)CC1)C(=O)C2=O.
What is the InChIKey of tert-butyl 2-[8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]acetate?
The InChIKey is QJPGBILGHYFIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O6/c1-23(2,3)33-19(29)17-25-9-7-11-27-15-16-28(22(32)21(27)31)12-8-10-26(14-13-25)18-20(30)34-24(4,5)6/h7-18H2,1-6H3.
What are the key properties of tert-butyl 2-[8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]acetate?
tert-butyl 2-[8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]acetate has a molecular weight of 482.62 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]acetate is sourced from PubChem (CID 11799006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).