(1R,2S)-N-tert-butyl-1-[3-[(1R,2S)-2-(tert-butylcarbamoyl)-1-oxidopiperidin-1-ium-1-yl]propyl]-1-oxidopiperidin-1-ium-2-carboxamide

C23H44N4O4 — CID 53360183

IUPAC(1R,2S)-N-tert-butyl-1-[3-[(1R,2S)-2-(tert-butylcarbamoyl)-1-oxidopiperidin-1-ium-1-yl]propyl]-1-oxidopiperidin-1-ium-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CCCC[N@@+]1([O-])CCC[N@+]1([O-])CCCC[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C23H44N4O4/c1-22(2,3)24-20(28)18-12-7-9-14-26(18,30)16-11-17-27(31)15-10-8-13-19(27)21(29)25-23(4,5)6/h18-19H,7-17H2,1-6H3,(H,24,28)(H,25,29)/t18-,19-,26+,27+/m0/s1
InChIKeyJGIKFXIQGILCJZ-CPAHJZNRSA-N
MW440.63 g/mol
LogP2.94
Rot. Bonds6

About (1R,2S)-N-tert-butyl-1-[3-[(1R,2S)-2-(tert-butylcarbamoyl)-1-oxidopiperidin-1-ium-1-yl]propyl]-1-oxidopiperidin-1-ium-2-carboxamide

(1R,2S)-N-tert-butyl-1-[3-[(1R,2S)-2-(tert-butylcarbamoyl)-1-oxidopiperidin-1-ium-1-yl]propyl]-1-oxidopiperidin-1-ium-2-carboxamide (PubChem CID 53360183) has the molecular formula C23H44N4O4 and a molecular weight of 440.63 g/mol. Its IUPAC name is (1R,2S)-N-tert-butyl-1-[3-[(1R,2S)-2-(tert-butylcarbamoyl)-1-oxidopiperidin-1-ium-1-yl]propyl]-1-oxidopiperidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(1R,2S)-N-tert-butyl-1-[3-[(1R,2S)-2-(tert-butylcarbamoyl)-1-oxidopiperidin-1-ium-1-yl]propyl]-1-oxidopiperidin-1-ium-2-carboxamide
PubChem CID53360183
Molecular FormulaC23H44N4O4
Molecular Weight440.63 g/mol
Exact Mass440.34
IUPAC Name(1R,2S)-N-tert-butyl-1-[3-[(1R,2S)-2-(tert-butylcarbamoyl)-1-oxidopiperidin-1-ium-1-yl]propyl]-1-oxidopiperidin-1-ium-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CCCC[N@@+]1([O-])CCC[N@+]1([O-])CCCC[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C23H44N4O4/c1-22(2,3)24-20(28)18-12-7-9-14-26(18,30)16-11-17-27(31)15-10-8-13-19(27)21(29)25-23(4,5)6/h18-19H,7-17H2,1-6H3,(H,24,28)(H,25,29)/t18-,19-,26+,27+/m0/s1
InChIKeyJGIKFXIQGILCJZ-CPAHJZNRSA-N
XLogP2.94
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1R,2S)-N-tert-butyl-1-[3-[(1R,2S)-2-(tert-butylcarbamoyl)-1-oxidopiperidin-1-ium-1-yl]propyl]-1-oxidopiperidin-1-ium-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-tert-butyl-1-[3-[(1R,2S)-2-(tert-butylcarbamoyl)-1-oxidopiperidin-1-ium-1-yl]propyl]-1-oxidopiperidin-1-ium-2-carboxamide?
The IUPAC name of (1R,2S)-N-tert-butyl-1-[3-[(1R,2S)-2-(tert-butylcarbamoyl)-1-oxidopiperidin-1-ium-1-yl]propyl]-1-oxidopiperidin-1-ium-2-carboxamide (CID 53360183) is (1R,2S)-N-tert-butyl-1-[3-[(1R,2S)-2-(tert-butylcarbamoyl)-1-oxidopiperidin-1-ium-1-yl]propyl]-1-oxidopiperidin-1-ium-2-carboxamide.
What is the SMILES notation for (1R,2S)-N-tert-butyl-1-[3-[(1R,2S)-2-(tert-butylcarbamoyl)-1-oxidopiperidin-1-ium-1-yl]propyl]-1-oxidopiperidin-1-ium-2-carboxamide?
The canonical SMILES for (1R,2S)-N-tert-butyl-1-[3-[(1R,2S)-2-(tert-butylcarbamoyl)-1-oxidopiperidin-1-ium-1-yl]propyl]-1-oxidopiperidin-1-ium-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CCCC[N@@+]1([O-])CCC[N@+]1([O-])CCCC[C@H]1C(=O)NC(C)(C)C.
What is the InChIKey of (1R,2S)-N-tert-butyl-1-[3-[(1R,2S)-2-(tert-butylcarbamoyl)-1-oxidopiperidin-1-ium-1-yl]propyl]-1-oxidopiperidin-1-ium-2-carboxamide?
The InChIKey is JGIKFXIQGILCJZ-CPAHJZNRSA-N. The full InChI is InChI=1S/C23H44N4O4/c1-22(2,3)24-20(28)18-12-7-9-14-26(18,30)16-11-17-27(31)15-10-8-13-19(27)21(29)25-23(4,5)6/h18-19H,7-17H2,1-6H3,(H,24,28)(H,25,29)/t18-,19-,26+,27+/m0/s1.
What are the key properties of (1R,2S)-N-tert-butyl-1-[3-[(1R,2S)-2-(tert-butylcarbamoyl)-1-oxidopiperidin-1-ium-1-yl]propyl]-1-oxidopiperidin-1-ium-2-carboxamide?
(1R,2S)-N-tert-butyl-1-[3-[(1R,2S)-2-(tert-butylcarbamoyl)-1-oxidopiperidin-1-ium-1-yl]propyl]-1-oxidopiperidin-1-ium-2-carboxamide has a molecular weight of 440.63 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-tert-butyl-1-[3-[(1R,2S)-2-(tert-butylcarbamoyl)-1-oxidopiperidin-1-ium-1-yl]propyl]-1-oxidopiperidin-1-ium-2-carboxamide is sourced from PubChem (CID 53360183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).