tert-butyl N-[6-methyl-1-(2-methylbutylamino)-3-(oxan-2-yloxy)-1-oxoheptan-4-yl]carbamate

C23H44N2O5 — CID 14651694

IUPACtert-butyl N-[6-methyl-1-(2-methylbutylamino)-3-(oxan-2-yloxy)-1-oxoheptan-4-yl]carbamate
SMILESCCC(C)CNC(=O)CC(OC1CCCCO1)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H44N2O5/c1-8-17(4)15-24-20(26)14-19(29-21-11-9-10-12-28-21)18(13-16(2)3)25-22(27)30-23(5,6)7/h16-19,21H,8-15H2,1-7H3,(H,24,26)(H,25,27)
InChIKeyZWQBJQOMDKPLTQ-UHFFFAOYSA-N
MW428.61 g/mol
LogP4.39
Rot. Bonds11

About tert-butyl N-[6-methyl-1-(2-methylbutylamino)-3-(oxan-2-yloxy)-1-oxoheptan-4-yl]carbamate

tert-butyl N-[6-methyl-1-(2-methylbutylamino)-3-(oxan-2-yloxy)-1-oxoheptan-4-yl]carbamate (PubChem CID 14651694) has the molecular formula C23H44N2O5 and a molecular weight of 428.61 g/mol. Its IUPAC name is tert-butyl N-[6-methyl-1-(2-methylbutylamino)-3-(oxan-2-yloxy)-1-oxoheptan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-methyl-1-(2-methylbutylamino)-3-(oxan-2-yloxy)-1-oxoheptan-4-yl]carbamate
PubChem CID14651694
Molecular FormulaC23H44N2O5
Molecular Weight428.61 g/mol
Exact Mass428.33
IUPAC Nametert-butyl N-[6-methyl-1-(2-methylbutylamino)-3-(oxan-2-yloxy)-1-oxoheptan-4-yl]carbamate
SMILESCCC(C)CNC(=O)CC(OC1CCCCO1)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H44N2O5/c1-8-17(4)15-24-20(26)14-19(29-21-11-9-10-12-28-21)18(13-16(2)3)25-22(27)30-23(5,6)7/h16-19,21H,8-15H2,1-7H3,(H,24,26)(H,25,27)
InChIKeyZWQBJQOMDKPLTQ-UHFFFAOYSA-N
XLogP4.39
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-methyl-1-(2-methylbutylamino)-3-(oxan-2-yloxy)-1-oxoheptan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-methyl-1-(2-methylbutylamino)-3-(oxan-2-yloxy)-1-oxoheptan-4-yl]carbamate (CID 14651694) is tert-butyl N-[6-methyl-1-(2-methylbutylamino)-3-(oxan-2-yloxy)-1-oxoheptan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-methyl-1-(2-methylbutylamino)-3-(oxan-2-yloxy)-1-oxoheptan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-methyl-1-(2-methylbutylamino)-3-(oxan-2-yloxy)-1-oxoheptan-4-yl]carbamate is CCC(C)CNC(=O)CC(OC1CCCCO1)C(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-methyl-1-(2-methylbutylamino)-3-(oxan-2-yloxy)-1-oxoheptan-4-yl]carbamate?
The InChIKey is ZWQBJQOMDKPLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O5/c1-8-17(4)15-24-20(26)14-19(29-21-11-9-10-12-28-21)18(13-16(2)3)25-22(27)30-23(5,6)7/h16-19,21H,8-15H2,1-7H3,(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[6-methyl-1-(2-methylbutylamino)-3-(oxan-2-yloxy)-1-oxoheptan-4-yl]carbamate?
tert-butyl N-[6-methyl-1-(2-methylbutylamino)-3-(oxan-2-yloxy)-1-oxoheptan-4-yl]carbamate has a molecular weight of 428.61 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-methyl-1-(2-methylbutylamino)-3-(oxan-2-yloxy)-1-oxoheptan-4-yl]carbamate is sourced from PubChem (CID 14651694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).