3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-5-oxopentanoic acid

C16H28N2O5 — CID 104933526

IUPAC3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28N2O5/c1-12(11-14(20)21)10-13(19)17-6-5-7-18(9-8-17)15(22)23-16(2,3)4/h12H,5-11H2,1-4H3,(H,20,21)
InChIKeyKGWPDKABDQCWIH-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.96
Rot. Bonds4

About 3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-5-oxopentanoic acid

3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-5-oxopentanoic acid (PubChem CID 104933526) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-5-oxopentanoic acid
PubChem CID104933526
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28N2O5/c1-12(11-14(20)21)10-13(19)17-6-5-7-18(9-8-17)15(22)23-16(2,3)4/h12H,5-11H2,1-4H3,(H,20,21)
InChIKeyKGWPDKABDQCWIH-UHFFFAOYSA-N
XLogP1.96
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-5-oxopentanoic acid?
The IUPAC name of 3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-5-oxopentanoic acid (CID 104933526) is 3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)N1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-5-oxopentanoic acid?
The InChIKey is KGWPDKABDQCWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-12(11-14(20)21)10-13(19)17-6-5-7-18(9-8-17)15(22)23-16(2,3)4/h12H,5-11H2,1-4H3,(H,20,21).
What are the key properties of 3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-5-oxopentanoic acid?
3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-5-oxopentanoic acid has a molecular weight of 328.41 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 104933526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).