2,2,4,4-tetramethylpentyl N-[3-[(2-ethyl-2,4,4-trimethylpentoxy)carbonylamino]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate

C28H56N2O5 — CID 135293021

IUPAC2,2,4,4-tetramethylpentyl N-[3-[(2-ethyl-2,4,4-trimethylpentoxy)carbonylamino]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
SMILESCCC(C)(COC(=O)NCC(CNC(=O)OCC(C)(C)CC(C)(C)C)OC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C28H56N2O5/c1-14-28(13,18-25(5,6)7)20-34-23(32)30-16-21(35-26(8,9)10)15-29-22(31)33-19-27(11,12)17-24(2,3)4/h21H,14-20H2,1-13H3,(H,29,31)(H,30,32)
InChIKeyOFLXTFLOIPTWBR-UHFFFAOYSA-N
MW500.77 g/mol
LogP6.94
Rot. Bonds12

About 2,2,4,4-tetramethylpentyl N-[3-[(2-ethyl-2,4,4-trimethylpentoxy)carbonylamino]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate

2,2,4,4-tetramethylpentyl N-[3-[(2-ethyl-2,4,4-trimethylpentoxy)carbonylamino]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate (PubChem CID 135293021) has the molecular formula C28H56N2O5 and a molecular weight of 500.77 g/mol. Its IUPAC name is 2,2,4,4-tetramethylpentyl N-[3-[(2-ethyl-2,4,4-trimethylpentoxy)carbonylamino]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate.

Molecular Properties

Compound Name2,2,4,4-tetramethylpentyl N-[3-[(2-ethyl-2,4,4-trimethylpentoxy)carbonylamino]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
PubChem CID135293021
Molecular FormulaC28H56N2O5
Molecular Weight500.77 g/mol
Exact Mass500.42
IUPAC Name2,2,4,4-tetramethylpentyl N-[3-[(2-ethyl-2,4,4-trimethylpentoxy)carbonylamino]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
SMILESCCC(C)(COC(=O)NCC(CNC(=O)OCC(C)(C)CC(C)(C)C)OC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C28H56N2O5/c1-14-28(13,18-25(5,6)7)20-34-23(32)30-16-21(35-26(8,9)10)15-29-22(31)33-19-27(11,12)17-24(2,3)4/h21H,14-20H2,1-13H3,(H,29,31)(H,30,32)
InChIKeyOFLXTFLOIPTWBR-UHFFFAOYSA-N
XLogP6.94
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.77
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-ethyl-2,4,4-trimethylpentyl) 2-(methylamino)propanoate
CID 123950745
[2,2-dimethyl-3-(methylamino)propyl] N-ethylcarbamate
CID 87800616
[2-methyl-3-(propylcarbamoyloxy)-2-(propylcarbamoyloxymethyl)propyl] N-propylcarbamate
CID 126540668
(2-amino-2-methylbutyl) N-ethylcarbamate
CID 79337657
[2,4-dimethyl-4-(2,2,4-trimethylpentylcarbamoyloxymethyl)hexan-2-yl] prop-2-enoate
CID 166809353
(3-hydroxy-2,2-dimethylpropyl) N-propylcarbamate
CID 54453185
[4-[[[2-ethyl-2,4-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl]carbamoylamino]methyl]-2,2,4-trimethylhexyl] 2-methylprop-2-enoate
CID 144771179
2,2-dimethylpropyl 3-[3-[[3-(2-ethyl-2,4,4-trimethylpentoxy)-3-oxopropyl]amino]propylamino]propanoate
CID 91191101
2,2,2-trifluoroethyl N-(2,2-dimethylbutyl)carbamate
CID 103465110
2,2,4,4-tetramethylpentyl 3-oxo-3-phenylpropanoate
CID 123822881
2,2,2-trifluoroethyl N-[2-(dimethylamino)propyl]carbamate
CID 60858888
[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
CID 89167745

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethylpentyl N-[3-[(2-ethyl-2,4,4-trimethylpentoxy)carbonylamino]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate?
The IUPAC name of 2,2,4,4-tetramethylpentyl N-[3-[(2-ethyl-2,4,4-trimethylpentoxy)carbonylamino]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate (CID 135293021) is 2,2,4,4-tetramethylpentyl N-[3-[(2-ethyl-2,4,4-trimethylpentoxy)carbonylamino]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate.
What is the SMILES notation for 2,2,4,4-tetramethylpentyl N-[3-[(2-ethyl-2,4,4-trimethylpentoxy)carbonylamino]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate?
The canonical SMILES for 2,2,4,4-tetramethylpentyl N-[3-[(2-ethyl-2,4,4-trimethylpentoxy)carbonylamino]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate is CCC(C)(COC(=O)NCC(CNC(=O)OCC(C)(C)CC(C)(C)C)OC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 2,2,4,4-tetramethylpentyl N-[3-[(2-ethyl-2,4,4-trimethylpentoxy)carbonylamino]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate?
The InChIKey is OFLXTFLOIPTWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2O5/c1-14-28(13,18-25(5,6)7)20-34-23(32)30-16-21(35-26(8,9)10)15-29-22(31)33-19-27(11,12)17-24(2,3)4/h21H,14-20H2,1-13H3,(H,29,31)(H,30,32).
What are the key properties of 2,2,4,4-tetramethylpentyl N-[3-[(2-ethyl-2,4,4-trimethylpentoxy)carbonylamino]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate?
2,2,4,4-tetramethylpentyl N-[3-[(2-ethyl-2,4,4-trimethylpentoxy)carbonylamino]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate has a molecular weight of 500.77 g/mol, XLogP of 6.94, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethylpentyl N-[3-[(2-ethyl-2,4,4-trimethylpentoxy)carbonylamino]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate is sourced from PubChem (CID 135293021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).