3-(2,5-dioxopyrrol-1-yl)-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide

C13H20N2O8 — CID 90296823

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
SMILESO=C(CCN1C(=O)C=CC1=O)NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H20N2O8/c16-6-8(18)13(23)12(22)7(17)5-14-9(19)3-4-15-10(20)1-2-11(15)21/h1-2,7-8,12-13,16-18,22-23H,3-6H2,(H,14,19)/t7-,8-,12-,13-/m1/s1
InChIKeyDAVONISNTZWZJR-QEJJIEOJSA-N
MW332.31 g/mol
LogP-4.15
Rot. Bonds9

About 3-(2,5-dioxopyrrol-1-yl)-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide (PubChem CID 90296823) has the molecular formula C13H20N2O8 and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
PubChem CID90296823
Molecular FormulaC13H20N2O8
Molecular Weight332.31 g/mol
Exact Mass332.12
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
SMILESO=C(CCN1C(=O)C=CC1=O)NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H20N2O8/c16-6-8(18)13(23)12(22)7(17)5-14-9(19)3-4-15-10(20)1-2-11(15)21/h1-2,7-8,12-13,16-18,22-23H,3-6H2,(H,14,19)/t7-,8-,12-,13-/m1/s1
InChIKeyDAVONISNTZWZJR-QEJJIEOJSA-N
XLogP-4.15
TPSA167.63 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.31
LogP ≤ 5-4.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide (CID 90296823) is 3-(2,5-dioxopyrrol-1-yl)-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide is O=C(CCN1C(=O)C=CC1=O)NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?
The InChIKey is DAVONISNTZWZJR-QEJJIEOJSA-N. The full InChI is InChI=1S/C13H20N2O8/c16-6-8(18)13(23)12(22)7(17)5-14-9(19)3-4-15-10(20)1-2-11(15)21/h1-2,7-8,12-13,16-18,22-23H,3-6H2,(H,14,19)/t7-,8-,12-,13-/m1/s1.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide has a molecular weight of 332.31 g/mol, XLogP of -4.15, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide is sourced from PubChem (CID 90296823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).