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

C27H42N2O14 — CID 3039922

IUPACbis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate
SMILESCC1CN(CCCN(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/C19H30N2O2.2C4H6O6/c1-15-14-21(12-8-11-20(3)4)16(2)13-18(15)23-19(22)17-9-6-5-7-10-17;2*5-1(3(7)8)2(6)4(9)10/h5-7,9-10,15-16,18H,8,11-14H2,1-4H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.11/s1
InChIKeyXWGQYDSKWCOVKS-WBPXWQEISA-N
MW618.63 g/mol
LogP-1.35
Rot. Bonds12

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

bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate (PubChem CID 3039922) has the molecular formula C27H42N2O14 and a molecular weight of 618.63 g/mol. Its IUPAC name is bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate.

Molecular Properties

Compound Namebis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate
PubChem CID3039922
Molecular FormulaC27H42N2O14
Molecular Weight618.63 g/mol
Exact Mass618.26
IUPAC Namebis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate
SMILESCC1CN(CCCN(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/C19H30N2O2.2C4H6O6/c1-15-14-21(12-8-11-20(3)4)16(2)13-18(15)23-19(22)17-9-6-5-7-10-17;2*5-1(3(7)8)2(6)4(9)10/h5-7,9-10,15-16,18H,8,11-14H2,1-4H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.11/s1
InChIKeyXWGQYDSKWCOVKS-WBPXWQEISA-N
XLogP-1.35
TPSA262.90 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.63
LogP ≤ 5-1.35
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-[3-(dimethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate?
The IUPAC name of bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate (CID 3039922) is bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate.
What is the SMILES notation for bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate?
The canonical SMILES for bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate is CC1CN(CCCN(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-[3-(dimethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate?
The InChIKey is XWGQYDSKWCOVKS-WBPXWQEISA-N. The full InChI is InChI=1S/C19H30N2O2.2C4H6O6/c1-15-14-21(12-8-11-20(3)4)16(2)13-18(15)23-19(22)17-9-6-5-7-10-17;2*5-1(3(7)8)2(6)4(9)10/h5-7,9-10,15-16,18H,8,11-14H2,1-4H3;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-[3-(dimethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate?
bis((2R,3R)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate has a molecular weight of 618.63 g/mol, XLogP of -1.35, 12 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-[3-(dimethylamino)propyl]-2,5-dimethylpiperidin-4-yl] benzoate is sourced from PubChem (CID 3039922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).