N-[3-[(3S,4R,5S,6R)-3-acetamido-4,5,6,7-tetrahydroxy-3-(methylamino)-2-oxoheptanoyl]-2,4,6-triiodophenyl]acetamide

C18H22I3N3O8 — CID 88756726

IUPACN-[3-[(3S,4R,5S,6R)-3-acetamido-4,5,6,7-tetrahydroxy-3-(methylamino)-2-oxoheptanoyl]-2,4,6-triiodophenyl]acetamide
SMILESCN[C@@](NC(C)=O)(C(=O)C(=O)c1c(I)cc(I)c(NC(C)=O)c1I)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H22I3N3O8/c1-6(26)23-13-9(20)4-8(19)11(12(13)21)15(30)17(32)18(22-3,24-7(2)27)16(31)14(29)10(28)5-25/h4,10,14,16,22,25,28-29,31H,5H2,1-3H3,(H,23,26)(H,24,27)/t10-,14-,16+,18+/m1/s1
InChIKeyIQUORYXMVJCBSQ-GACZVYGISA-N
MW789.10 g/mol
LogP-0.66
Rot. Bonds10

About N-[3-[(3S,4R,5S,6R)-3-acetamido-4,5,6,7-tetrahydroxy-3-(methylamino)-2-oxoheptanoyl]-2,4,6-triiodophenyl]acetamide

N-[3-[(3S,4R,5S,6R)-3-acetamido-4,5,6,7-tetrahydroxy-3-(methylamino)-2-oxoheptanoyl]-2,4,6-triiodophenyl]acetamide (PubChem CID 88756726) has the molecular formula C18H22I3N3O8 and a molecular weight of 789.10 g/mol. Its IUPAC name is N-[3-[(3S,4R,5S,6R)-3-acetamido-4,5,6,7-tetrahydroxy-3-(methylamino)-2-oxoheptanoyl]-2,4,6-triiodophenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(3S,4R,5S,6R)-3-acetamido-4,5,6,7-tetrahydroxy-3-(methylamino)-2-oxoheptanoyl]-2,4,6-triiodophenyl]acetamide
PubChem CID88756726
Molecular FormulaC18H22I3N3O8
Molecular Weight789.10 g/mol
Exact Mass788.85
IUPAC NameN-[3-[(3S,4R,5S,6R)-3-acetamido-4,5,6,7-tetrahydroxy-3-(methylamino)-2-oxoheptanoyl]-2,4,6-triiodophenyl]acetamide
SMILESCN[C@@](NC(C)=O)(C(=O)C(=O)c1c(I)cc(I)c(NC(C)=O)c1I)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H22I3N3O8/c1-6(26)23-13-9(20)4-8(19)11(12(13)21)15(30)17(32)18(22-3,24-7(2)27)16(31)14(29)10(28)5-25/h4,10,14,16,22,25,28-29,31H,5H2,1-3H3,(H,23,26)(H,24,27)/t10-,14-,16+,18+/m1/s1
InChIKeyIQUORYXMVJCBSQ-GACZVYGISA-N
XLogP-0.66
TPSA185.29 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.10
LogP ≤ 5-0.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide
CID 57007599
3-acetamido-2,4,6-triiodobenzoate
CID 4611060
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
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
3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide
CID 153287362
5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide)
CID 88674054
(2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid
CID 89051494
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
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
N-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 146680965
butoxymethyl 3-acetamido-2,4,6-triiodobenzoate
CID 20548180

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,4R,5S,6R)-3-acetamido-4,5,6,7-tetrahydroxy-3-(methylamino)-2-oxoheptanoyl]-2,4,6-triiodophenyl]acetamide?
The IUPAC name of N-[3-[(3S,4R,5S,6R)-3-acetamido-4,5,6,7-tetrahydroxy-3-(methylamino)-2-oxoheptanoyl]-2,4,6-triiodophenyl]acetamide (CID 88756726) is N-[3-[(3S,4R,5S,6R)-3-acetamido-4,5,6,7-tetrahydroxy-3-(methylamino)-2-oxoheptanoyl]-2,4,6-triiodophenyl]acetamide.
What is the SMILES notation for N-[3-[(3S,4R,5S,6R)-3-acetamido-4,5,6,7-tetrahydroxy-3-(methylamino)-2-oxoheptanoyl]-2,4,6-triiodophenyl]acetamide?
The canonical SMILES for N-[3-[(3S,4R,5S,6R)-3-acetamido-4,5,6,7-tetrahydroxy-3-(methylamino)-2-oxoheptanoyl]-2,4,6-triiodophenyl]acetamide is CN[C@@](NC(C)=O)(C(=O)C(=O)c1c(I)cc(I)c(NC(C)=O)c1I)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of N-[3-[(3S,4R,5S,6R)-3-acetamido-4,5,6,7-tetrahydroxy-3-(methylamino)-2-oxoheptanoyl]-2,4,6-triiodophenyl]acetamide?
The InChIKey is IQUORYXMVJCBSQ-GACZVYGISA-N. The full InChI is InChI=1S/C18H22I3N3O8/c1-6(26)23-13-9(20)4-8(19)11(12(13)21)15(30)17(32)18(22-3,24-7(2)27)16(31)14(29)10(28)5-25/h4,10,14,16,22,25,28-29,31H,5H2,1-3H3,(H,23,26)(H,24,27)/t10-,14-,16+,18+/m1/s1.
What are the key properties of N-[3-[(3S,4R,5S,6R)-3-acetamido-4,5,6,7-tetrahydroxy-3-(methylamino)-2-oxoheptanoyl]-2,4,6-triiodophenyl]acetamide?
N-[3-[(3S,4R,5S,6R)-3-acetamido-4,5,6,7-tetrahydroxy-3-(methylamino)-2-oxoheptanoyl]-2,4,6-triiodophenyl]acetamide has a molecular weight of 789.10 g/mol, XLogP of -0.66, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,4R,5S,6R)-3-acetamido-4,5,6,7-tetrahydroxy-3-(methylamino)-2-oxoheptanoyl]-2,4,6-triiodophenyl]acetamide is sourced from PubChem (CID 88756726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).