5-tert-butyl-1-ethylazepan-2-one;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

C44H79N9O — CID 91250409

IUPAC5-tert-butyl-1-ethylazepan-2-one;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
SMILESC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.CCN1CCC(C(C)(C)C)CCC1=O
InChIInChI=1S/C32H56N8.C12H23NO/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-5-13-9-8-10(12(2,3)4)6-7-11(13)14/h17-40H,1-16H2;10H,5-9H2,1-4H3
InChIKeyNQTJRUUCADFKED-UHFFFAOYSA-N
MW750.18 g/mol
LogP5.29
Rot. Bonds1

About 5-tert-butyl-1-ethylazepan-2-one;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-tert-butyl-1-ethylazepan-2-one;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 91250409) has the molecular formula C44H79N9O and a molecular weight of 750.18 g/mol. Its IUPAC name is 5-tert-butyl-1-ethylazepan-2-one;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-tert-butyl-1-ethylazepan-2-one;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 CID91250409
Molecular FormulaC44H79N9O
Molecular Weight750.18 g/mol
Exact Mass749.64
IUPAC Name5-tert-butyl-1-ethylazepan-2-one;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
SMILESC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.CCN1CCC(C(C)(C)C)CCC1=O
InChIInChI=1S/C32H56N8.C12H23NO/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-5-13-9-8-10(12(2,3)4)6-7-11(13)14/h17-40H,1-16H2;10H,5-9H2,1-4H3
InChIKeyNQTJRUUCADFKED-UHFFFAOYSA-N
XLogP5.29
TPSA116.55 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.18
LogP ≤ 55.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 5-tert-butyl-1-ethylazepan-2-one;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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Related Compounds

5-tert-butyl-1-[2-cyclopentyl-2-(methylamino)ethyl]azepan-2-one
CID 104747795
5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one
CID 79569324
5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one
CID 103065801
(5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one
CID 101253981
1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one
CID 65007024
5-tert-butyl-1-(2-hydroxy-3-methoxypropyl)azepan-2-one
CID 103676736
5,6,7,8-tetratert-butyl-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 54215244
(5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one
CID 101045284
1-ethylpyrrolidin-2-one;hydrazine
CID 159147234
5-tert-butyl-1-(2-methylpropyl)piperidin-2-one
CID 139951314
(5S)-5-tert-butyl-1-[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methyl]azepan-2-one
CID 139119808
ethane;1-ethylpyrrolidin-2-one;methanethiol
CID 91355228

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-ethylazepan-2-one;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-tert-butyl-1-ethylazepan-2-one;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 91250409) is 5-tert-butyl-1-ethylazepan-2-one;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-tert-butyl-1-ethylazepan-2-one;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-tert-butyl-1-ethylazepan-2-one;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 C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.CCN1CCC(C(C)(C)C)CCC1=O.
What is the InChIKey of 5-tert-butyl-1-ethylazepan-2-one;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 NQTJRUUCADFKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N8.C12H23NO/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-5-13-9-8-10(12(2,3)4)6-7-11(13)14/h17-40H,1-16H2;10H,5-9H2,1-4H3.
What are the key properties of 5-tert-butyl-1-ethylazepan-2-one;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-tert-butyl-1-ethylazepan-2-one;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 750.18 g/mol, XLogP of 5.29, 1 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-ethylazepan-2-one;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 91250409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).