4-ethyl-N,2,4-trimethyl-2-[2-(2-oxoazepan-1-yl)propyl]-N'-(2,4,4-trimethylpentan-2-yl)pentanediamide

C27H51N3O3 — CID 129255103

IUPAC4-ethyl-N,2,4-trimethyl-2-[2-(2-oxoazepan-1-yl)propyl]-N'-(2,4,4-trimethylpentan-2-yl)pentanediamide
SMILESCCC(C)(CC(C)(CC(C)N1CCCCCC1=O)C(=O)NC)C(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C27H51N3O3/c1-11-26(8,23(33)29-25(6,7)18-24(3,4)5)19-27(9,22(32)28-10)17-20(2)30-16-14-12-13-15-21(30)31/h20H,11-19H2,1-10H3,(H,28,32)(H,29,33)
InChIKeyGMTWIEDMBYWAPY-UHFFFAOYSA-N
MW465.72 g/mol
LogP5.06
Rot. Bonds10

About 4-ethyl-N,2,4-trimethyl-2-[2-(2-oxoazepan-1-yl)propyl]-N'-(2,4,4-trimethylpentan-2-yl)pentanediamide

4-ethyl-N,2,4-trimethyl-2-[2-(2-oxoazepan-1-yl)propyl]-N'-(2,4,4-trimethylpentan-2-yl)pentanediamide (PubChem CID 129255103) has the molecular formula C27H51N3O3 and a molecular weight of 465.72 g/mol. Its IUPAC name is 4-ethyl-N,2,4-trimethyl-2-[2-(2-oxoazepan-1-yl)propyl]-N'-(2,4,4-trimethylpentan-2-yl)pentanediamide.

Molecular Properties

Compound Name4-ethyl-N,2,4-trimethyl-2-[2-(2-oxoazepan-1-yl)propyl]-N'-(2,4,4-trimethylpentan-2-yl)pentanediamide
PubChem CID129255103
Molecular FormulaC27H51N3O3
Molecular Weight465.72 g/mol
Exact Mass465.39
IUPAC Name4-ethyl-N,2,4-trimethyl-2-[2-(2-oxoazepan-1-yl)propyl]-N'-(2,4,4-trimethylpentan-2-yl)pentanediamide
SMILESCCC(C)(CC(C)(CC(C)N1CCCCCC1=O)C(=O)NC)C(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C27H51N3O3/c1-11-26(8,23(33)29-25(6,7)18-24(3,4)5)19-27(9,22(32)28-10)17-20(2)30-16-14-12-13-15-21(30)31/h20H,11-19H2,1-10H3,(H,28,32)(H,29,33)
InChIKeyGMTWIEDMBYWAPY-UHFFFAOYSA-N
XLogP5.06
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N,2,4-trimethyl-2-[2-(2-oxoazepan-1-yl)propyl]-N'-(2,4,4-trimethylpentan-2-yl)pentanediamide?
The IUPAC name of 4-ethyl-N,2,4-trimethyl-2-[2-(2-oxoazepan-1-yl)propyl]-N'-(2,4,4-trimethylpentan-2-yl)pentanediamide (CID 129255103) is 4-ethyl-N,2,4-trimethyl-2-[2-(2-oxoazepan-1-yl)propyl]-N'-(2,4,4-trimethylpentan-2-yl)pentanediamide.
What is the SMILES notation for 4-ethyl-N,2,4-trimethyl-2-[2-(2-oxoazepan-1-yl)propyl]-N'-(2,4,4-trimethylpentan-2-yl)pentanediamide?
The canonical SMILES for 4-ethyl-N,2,4-trimethyl-2-[2-(2-oxoazepan-1-yl)propyl]-N'-(2,4,4-trimethylpentan-2-yl)pentanediamide is CCC(C)(CC(C)(CC(C)N1CCCCCC1=O)C(=O)NC)C(=O)NC(C)(C)CC(C)(C)C.
What is the InChIKey of 4-ethyl-N,2,4-trimethyl-2-[2-(2-oxoazepan-1-yl)propyl]-N'-(2,4,4-trimethylpentan-2-yl)pentanediamide?
The InChIKey is GMTWIEDMBYWAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N3O3/c1-11-26(8,23(33)29-25(6,7)18-24(3,4)5)19-27(9,22(32)28-10)17-20(2)30-16-14-12-13-15-21(30)31/h20H,11-19H2,1-10H3,(H,28,32)(H,29,33).
What are the key properties of 4-ethyl-N,2,4-trimethyl-2-[2-(2-oxoazepan-1-yl)propyl]-N'-(2,4,4-trimethylpentan-2-yl)pentanediamide?
4-ethyl-N,2,4-trimethyl-2-[2-(2-oxoazepan-1-yl)propyl]-N'-(2,4,4-trimethylpentan-2-yl)pentanediamide has a molecular weight of 465.72 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N,2,4-trimethyl-2-[2-(2-oxoazepan-1-yl)propyl]-N'-(2,4,4-trimethylpentan-2-yl)pentanediamide is sourced from PubChem (CID 129255103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).