3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C19H28I3N3O9 — CID 10056264

IUPAC3-acetamido-5-[acetyl(methyl)amino]-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(N(C)C(C)=O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H11I3N2O4.C7H17NO5/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-3H3,(H,16,18)(H,20,21);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyTXKOGNLDVKUFSI-WZTVWXICSA-N
MW823.16 g/mol
LogP-0.22
Rot. Bonds9

About 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 10056264) has the molecular formula C19H28I3N3O9 and a molecular weight of 823.16 g/mol. Its IUPAC name is 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID10056264
Molecular FormulaC19H28I3N3O9
Molecular Weight823.16 g/mol
Exact Mass822.90
IUPAC Name3-acetamido-5-[acetyl(methyl)amino]-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(N(C)C(C)=O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H11I3N2O4.C7H17NO5/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-3H3,(H,16,18)(H,20,21);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyTXKOGNLDVKUFSI-WZTVWXICSA-N
XLogP-0.22
TPSA199.89 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.16
LogP ≤ 5-0.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 173066452
3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl)benzamide
CID 23277312
3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide
CID 21438031
sodium;bis(3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)
CID 173440381
3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid;(2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 10441479
2-[[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid
CID 12797212
5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide)
CID 88674054
3-[acetyl(methyl)amino]-5-(3-carboxyprop-2-enoylamino)-2,4,6-triiodobenzoic acid
CID 173450952
5-acetamido-2,4,6-triiodo-1-N,3-N-dimethyl-3-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzene-1,3-dicarboxamide
CID 22797296
1-phenoxycarbonyloxyethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate
CID 19422759
(2R,3S,4S,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 12598089
(2R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 89253185

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-[acetyl(methyl)amino]-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-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 10056264) is 3-acetamido-5-[acetyl(methyl)amino]-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-[acetyl(methyl)amino]-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-[acetyl(methyl)amino]-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(N(C)C(C)=O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is TXKOGNLDVKUFSI-WZTVWXICSA-N. The full InChI is InChI=1S/C12H11I3N2O4.C7H17NO5/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-3H3,(H,16,18)(H,20,21);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1.
What are the key properties of 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 823.16 g/mol, XLogP of -0.22, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 10056264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).