sodium 2,4,6-triiodo-3-(methylcarbamoyl)-5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]benzoate

C15H16I3N2NaO9 — CID 23675149

IUPACsodium 2,4,6-triiodo-3-(methylcarbamoyl)-5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]benzoate
SMILESCNC(=O)c1c(I)c(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(I)c(C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C15H17I3N2O9.Na/c1-19-13(26)4-6(16)5(15(28)29)8(18)9(7(4)17)20-14(27)12(25)11(24)10(23)3(22)2-21;/h3,10-12,21-25H,2H2,1H3,(H,19,26)(H,20,27)(H,28,29);/q;+1/p-1/t3-,10-,11+,12-;/m1./s1
InChIKeyNVSUNBXBRYUCGV-MFAPKWOBSA-M
MW772.00 g/mol
LogP-5.40
Rot. Bonds8

About sodium 2,4,6-triiodo-3-(methylcarbamoyl)-5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]benzoate

sodium 2,4,6-triiodo-3-(methylcarbamoyl)-5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]benzoate (PubChem CID 23675149) has the molecular formula C15H16I3N2NaO9 and a molecular weight of 772.00 g/mol. Its IUPAC name is sodium 2,4,6-triiodo-3-(methylcarbamoyl)-5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]benzoate.

Molecular Properties

Compound Namesodium 2,4,6-triiodo-3-(methylcarbamoyl)-5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]benzoate
PubChem CID23675149
Molecular FormulaC15H16I3N2NaO9
Molecular Weight772.00 g/mol
Exact Mass771.79
IUPAC Namesodium 2,4,6-triiodo-3-(methylcarbamoyl)-5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]benzoate
SMILESCNC(=O)c1c(I)c(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(I)c(C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C15H17I3N2O9.Na/c1-19-13(26)4-6(16)5(15(28)29)8(18)9(7(4)17)20-14(27)12(25)11(24)10(23)3(22)2-21;/h3,10-12,21-25H,2H2,1H3,(H,19,26)(H,20,27)(H,28,29);/q;+1/p-1/t3-,10-,11+,12-;/m1./s1
InChIKeyNVSUNBXBRYUCGV-MFAPKWOBSA-M
XLogP-5.40
TPSA199.48 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.00
LogP ≤ 5-5.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide
CID 87595486
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
sodium 3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate
CID 23662348
sodium;azane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87659891
(2R,3S,4S,5R)-N-acetyl-2,3,4,5,6-pentahydroxyhexanamide
CID 18631221
(3S,4R)-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 138650369
1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide
CID 118517212
[2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate
CID 86748189
CID 23618074
CID 23618074
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;tin(2+)
CID 21119759
ethane;N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 144926346
5-(2,3-dihydroxypropanoylamino)-1-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide;5-(2,3-dihydroxypropanoylamino)-1-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide;3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]amino]-2-hydroxypropyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide;3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]amino]-2-hydroxypropyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide
CID 157147498

Frequently Asked Questions

What is the IUPAC name of sodium 2,4,6-triiodo-3-(methylcarbamoyl)-5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]benzoate?
The IUPAC name of sodium 2,4,6-triiodo-3-(methylcarbamoyl)-5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]benzoate (CID 23675149) is sodium 2,4,6-triiodo-3-(methylcarbamoyl)-5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]benzoate.
What is the SMILES notation for sodium 2,4,6-triiodo-3-(methylcarbamoyl)-5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]benzoate?
The canonical SMILES for sodium 2,4,6-triiodo-3-(methylcarbamoyl)-5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]benzoate is CNC(=O)c1c(I)c(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(I)c(C(=O)[O-])c1I.[Na+].
What is the InChIKey of sodium 2,4,6-triiodo-3-(methylcarbamoyl)-5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]benzoate?
The InChIKey is NVSUNBXBRYUCGV-MFAPKWOBSA-M. The full InChI is InChI=1S/C15H17I3N2O9.Na/c1-19-13(26)4-6(16)5(15(28)29)8(18)9(7(4)17)20-14(27)12(25)11(24)10(23)3(22)2-21;/h3,10-12,21-25H,2H2,1H3,(H,19,26)(H,20,27)(H,28,29);/q;+1/p-1/t3-,10-,11+,12-;/m1./s1.
What are the key properties of sodium 2,4,6-triiodo-3-(methylcarbamoyl)-5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]benzoate?
sodium 2,4,6-triiodo-3-(methylcarbamoyl)-5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]benzoate has a molecular weight of 772.00 g/mol, XLogP of -5.40, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4,6-triiodo-3-(methylcarbamoyl)-5-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]benzoate is sourced from PubChem (CID 23675149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).