copper;5-[(8-methyl-3,6,10,13,16,19-hexazanidabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoic acid

C20H35CuN7O3-6 — CID 140658289

IUPACcopper;5-[(8-methyl-3,6,10,13,16,19-hexazanidabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoic acid
SMILESCC12C[N-]CC[N-]CC(NC(=O)CCCC(=O)O)(C[N-]CC[N-]C1)C[N-]CC[N-]C2.[Cu]
InChIInChI=1S/C20H35N7O3.Cu/c1-19-11-21-5-8-24-14-20(15-25-9-6-22-12-19,16-26-10-7-23-13-19)27-17(28)3-2-4-18(29)30;/h2-16H2,1H3,(H,27,28)(H,29,30);/q-6;
InChIKeyCEKMGJYYYDXPAZ-UHFFFAOYSA-N
MW485.09 g/mol
LogP2.37
Rot. Bonds5

About copper;5-[(8-methyl-3,6,10,13,16,19-hexazanidabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoic acid

copper;5-[(8-methyl-3,6,10,13,16,19-hexazanidabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoic acid (PubChem CID 140658289) has the molecular formula C20H35CuN7O3-6 and a molecular weight of 485.09 g/mol. Its IUPAC name is copper;5-[(8-methyl-3,6,10,13,16,19-hexazanidabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Namecopper;5-[(8-methyl-3,6,10,13,16,19-hexazanidabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoic acid
PubChem CID140658289
Molecular FormulaC20H35CuN7O3-6
Molecular Weight485.09 g/mol
Exact Mass484.21
IUPAC Namecopper;5-[(8-methyl-3,6,10,13,16,19-hexazanidabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoic acid
SMILESCC12C[N-]CC[N-]CC(NC(=O)CCCC(=O)O)(C[N-]CC[N-]C1)C[N-]CC[N-]C2.[Cu]
InChIInChI=1S/C20H35N7O3.Cu/c1-19-11-21-5-8-24-14-20(15-25-9-6-22-12-19,16-26-10-7-23-13-19)27-17(28)3-2-4-18(29)30;/h2-16H2,1H3,(H,27,28)(H,29,30);/q-6;
InChIKeyCEKMGJYYYDXPAZ-UHFFFAOYSA-N
XLogP2.37
TPSA151.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.09
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of copper;5-[(8-methyl-3,6,10,13,16,19-hexazanidabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoic acid?
The IUPAC name of copper;5-[(8-methyl-3,6,10,13,16,19-hexazanidabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoic acid (CID 140658289) is copper;5-[(8-methyl-3,6,10,13,16,19-hexazanidabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for copper;5-[(8-methyl-3,6,10,13,16,19-hexazanidabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for copper;5-[(8-methyl-3,6,10,13,16,19-hexazanidabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoic acid is CC12C[N-]CC[N-]CC(NC(=O)CCCC(=O)O)(C[N-]CC[N-]C1)C[N-]CC[N-]C2.[Cu].
What is the InChIKey of copper;5-[(8-methyl-3,6,10,13,16,19-hexazanidabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoic acid?
The InChIKey is CEKMGJYYYDXPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O3.Cu/c1-19-11-21-5-8-24-14-20(15-25-9-6-22-12-19,16-26-10-7-23-13-19)27-17(28)3-2-4-18(29)30;/h2-16H2,1H3,(H,27,28)(H,29,30);/q-6;.
What are the key properties of copper;5-[(8-methyl-3,6,10,13,16,19-hexazanidabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoic acid?
copper;5-[(8-methyl-3,6,10,13,16,19-hexazanidabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoic acid has a molecular weight of 485.09 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for copper;5-[(8-methyl-3,6,10,13,16,19-hexazanidabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 140658289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).