3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C19H28I3N3O10 — CID 23620195

IUPAC3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H11I3N2O5.C7H17NO5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22;1-8-2-4(10)6(12)7(13)5(11)3-9/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyIFTFXKNYTWAOGK-WZTVWXICSA-N
MW839.16 g/mol
LogP-1.48
Rot. Bonds11

About 3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 23620195) has the molecular formula C19H28I3N3O10 and a molecular weight of 839.16 g/mol. Its IUPAC name is 3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID23620195
Molecular FormulaC19H28I3N3O10
Molecular Weight839.16 g/mol
Exact Mass838.89
IUPAC Name3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H11I3N2O5.C7H17NO5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22;1-8-2-4(10)6(12)7(13)5(11)3-9/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyIFTFXKNYTWAOGK-WZTVWXICSA-N
XLogP-1.48
TPSA228.91 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.16
LogP ≤ 5-1.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of 3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 23620195) is 3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for 3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is IFTFXKNYTWAOGK-WZTVWXICSA-N. The full InChI is InChI=1S/C12H11I3N2O5.C7H17NO5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22;1-8-2-4(10)6(12)7(13)5(11)3-9/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1.
What are the key properties of 3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 839.16 g/mol, XLogP of -1.48, 11 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 23620195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).