5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C39H70N8O — CID 174366624

IUPAC5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCC(C)C(OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41)C(C)C
InChIInChI=1S/C39H70N8O/c1-20(2)31(21(3)4)48-29-19-11-18-28-30(29)39-46-37-27-17-10-9-16-26(27)35(44-37)42-33-23-13-6-5-12-22(23)32(40-33)41-34-24-14-7-8-15-25(24)36(43-34)45-38(28)47-39/h20-47H,5-19H2,1-4H3
InChIKeyRHVSKBDLLCXUGJ-UHFFFAOYSA-N
MW667.04 g/mol
LogP4.28
Rot. Bonds4

About 5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 174366624) has the molecular formula C39H70N8O and a molecular weight of 667.04 g/mol. Its IUPAC name is 5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID174366624
Molecular FormulaC39H70N8O
Molecular Weight667.04 g/mol
Exact Mass666.57
IUPAC Name5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCC(C)C(OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41)C(C)C
InChIInChI=1S/C39H70N8O/c1-20(2)31(21(3)4)48-29-19-11-18-28-30(29)39-46-37-27-17-10-9-16-26(27)35(44-37)42-33-23-13-6-5-12-22(23)32(40-33)41-34-24-14-7-8-15-25(24)36(43-34)45-38(28)47-39/h20-47H,5-19H2,1-4H3
InChIKeyRHVSKBDLLCXUGJ-UHFFFAOYSA-N
XLogP4.28
TPSA105.47 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.04
LogP ≤ 54.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 174366624) is 5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is CC(C)C(OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41)C(C)C.
What is the InChIKey of 5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is RHVSKBDLLCXUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70N8O/c1-20(2)31(21(3)4)48-29-19-11-18-28-30(29)39-46-37-27-17-10-9-16-26(27)35(44-37)42-33-23-13-6-5-12-22(23)32(40-33)41-34-24-14-7-8-15-25(24)36(43-34)45-38(28)47-39/h20-47H,5-19H2,1-4H3.
What are the key properties of 5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 667.04 g/mol, XLogP of 4.28, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 174366624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).