N-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide

C14H17I3N2O6 — CID 18429321

IUPACN-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide
SMILESCC(O)C(=O)Nc1c(I)c(CO)c(I)c(C(=O)NCC(O)CO)c1I
InChIInChI=1S/C14H17I3N2O6/c1-5(22)13(24)19-12-10(16)7(4-21)9(15)8(11(12)17)14(25)18-2-6(23)3-20/h5-6,20-23H,2-4H2,1H3,(H,18,25)(H,19,24)
InChIKeyPIUNMWHUCHNGAU-UHFFFAOYSA-N
MW690.01 g/mol
LogP0.40
Rot. Bonds7

About N-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide

N-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide (PubChem CID 18429321) has the molecular formula C14H17I3N2O6 and a molecular weight of 690.01 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide
PubChem CID18429321
Molecular FormulaC14H17I3N2O6
Molecular Weight690.01 g/mol
Exact Mass689.82
IUPAC NameN-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide
SMILESCC(O)C(=O)Nc1c(I)c(CO)c(I)c(C(=O)NCC(O)CO)c1I
InChIInChI=1S/C14H17I3N2O6/c1-5(22)13(24)19-12-10(16)7(4-21)9(15)8(11(12)17)14(25)18-2-6(23)3-20/h5-6,20-23H,2-4H2,1H3,(H,18,25)(H,19,24)
InChIKeyPIUNMWHUCHNGAU-UHFFFAOYSA-N
XLogP0.40
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.01
LogP ≤ 50.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 139607793
N-(2,3-dihydroxypropyl)-3-[2-hydroxyethyl(2-hydroxypropanoyl)amino]-5-(hydroxymethyl)-2,4,6-triiodobenzamide
CID 18429367
1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(methylamino)benzene-1,3-dicarboxamide
CID 88523653
3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxy-4-oxobutanoyl]amino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 151857821
3-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide
CID 18429229
1-N,3-N-bis(2,3-dihydroxypropyl)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 86649138
5-(2,3-dihydroxypropanoylamino)-3-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-1-N-(2,3-dihydroxypropyl)-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 25261829
3-N,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 87217286
[2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate
CID 86748189
5-[[3-[3-carbamoyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]amino]-3-N-(2-hydroxybutyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 59566291
3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 146606065
5-(2,3-dihydroxypropanoylamino)-1-N-[[(1S,3R,4R,5R)-2-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-3-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-4,5-dihydroxycyclopentyl]methyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 59824360

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide (CID 18429321) is N-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide is CC(O)C(=O)Nc1c(I)c(CO)c(I)c(C(=O)NCC(O)CO)c1I.
What is the InChIKey of N-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide?
The InChIKey is PIUNMWHUCHNGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17I3N2O6/c1-5(22)13(24)19-12-10(16)7(4-21)9(15)8(11(12)17)14(25)18-2-6(23)3-20/h5-6,20-23H,2-4H2,1H3,(H,18,25)(H,19,24).
What are the key properties of N-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide?
N-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide has a molecular weight of 690.01 g/mol, XLogP of 0.40, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide is sourced from PubChem (CID 18429321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).