bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate

C26H40N2O14 — CID 3039910

IUPACbis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate
SMILESCC1CN(CCN(C)C)C(C)CC1OC(=O)c1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C18H28N2O2.2C4H6O6/c1-14-13-20(11-10-19(3)4)15(2)12-17(14)22-18(21)16-8-6-5-7-9-16;2*5-1(3(7)8)2(6)4(9)10/h5-9,14-15,17H,10-13H2,1-4H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.11/s1
InChIKeyULASXZIIPIYWTA-WBPXWQEISA-N
MW604.61 g/mol
LogP-1.74
Rot. Bonds11

About bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate

bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate (PubChem CID 3039910) has the molecular formula C26H40N2O14 and a molecular weight of 604.61 g/mol. Its IUPAC name is bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate.

Molecular Properties

Compound Namebis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate
PubChem CID3039910
Molecular FormulaC26H40N2O14
Molecular Weight604.61 g/mol
Exact Mass604.25
IUPAC Namebis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate
SMILESCC1CN(CCN(C)C)C(C)CC1OC(=O)c1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C18H28N2O2.2C4H6O6/c1-14-13-20(11-10-19(3)4)15(2)12-17(14)22-18(21)16-8-6-5-7-9-16;2*5-1(3(7)8)2(6)4(9)10/h5-9,14-15,17H,10-13H2,1-4H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.11/s1
InChIKeyULASXZIIPIYWTA-WBPXWQEISA-N
XLogP-1.74
TPSA262.90 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 5-1.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate?
The IUPAC name of bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate (CID 3039910) is bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate.
What is the SMILES notation for bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate?
The canonical SMILES for bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate is CC1CN(CCN(C)C)C(C)CC1OC(=O)c1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate?
The InChIKey is ULASXZIIPIYWTA-WBPXWQEISA-N. The full InChI is InChI=1S/C18H28N2O2.2C4H6O6/c1-14-13-20(11-10-19(3)4)15(2)12-17(14)22-18(21)16-8-6-5-7-9-16;2*5-1(3(7)8)2(6)4(9)10/h5-9,14-15,17H,10-13H2,1-4H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.11/s1.
What are the key properties of bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate?
bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate has a molecular weight of 604.61 g/mol, XLogP of -1.74, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[2-(dimethylamino)ethyl]-2,5-dimethylpiperidin-4-yl] benzoate is sourced from PubChem (CID 3039910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).