[2,3,4,5-tetraacetyloxy-6-[[3-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-5-[methyl(2,3,4,5,6-pentaacetyloxyhexyl)carbamoyl]benzoyl]-methylamino]hexyl] acetate

C44H56I3N3O24 — CID 173249334

IUPAC[2,3,4,5-tetraacetyloxy-6-[[3-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-5-[methyl(2,3,4,5,6-pentaacetyloxyhexyl)carbamoyl]benzoyl]-methylamino]hexyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(CN(C)C(=O)c1c(I)c(NC(=O)CO)c(I)c(C(=O)N(C)CC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)c1I)OC(C)=O
InChIInChI=1S/C44H56I3N3O24/c1-18(52)65-16-30(69-22(5)56)41(73-26(9)60)39(71-24(7)58)28(67-20(3)54)13-49(11)43(63)33-35(45)34(37(47)38(36(33)46)48-32(62)15-51)44(64)50(12)14-29(68-21(4)55)40(72-25(8)59)42(74-27(10)61)31(70-23(6)57)17-66-19(2)53/h28-31,39-42,51H,13-17H2,1-12H3,(H,48,62)
InChIKeyFTQHSTMODRRORF-UHFFFAOYSA-N
MW1391.64 g/mol
LogP1.15
Rot. Bonds26

About [2,3,4,5-tetraacetyloxy-6-[[3-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-5-[methyl(2,3,4,5,6-pentaacetyloxyhexyl)carbamoyl]benzoyl]-methylamino]hexyl] acetate

[2,3,4,5-tetraacetyloxy-6-[[3-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-5-[methyl(2,3,4,5,6-pentaacetyloxyhexyl)carbamoyl]benzoyl]-methylamino]hexyl] acetate (PubChem CID 173249334) has the molecular formula C44H56I3N3O24 and a molecular weight of 1391.64 g/mol. Its IUPAC name is [2,3,4,5-tetraacetyloxy-6-[[3-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-5-[methyl(2,3,4,5,6-pentaacetyloxyhexyl)carbamoyl]benzoyl]-methylamino]hexyl] acetate.

Molecular Properties

Compound Name[2,3,4,5-tetraacetyloxy-6-[[3-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-5-[methyl(2,3,4,5,6-pentaacetyloxyhexyl)carbamoyl]benzoyl]-methylamino]hexyl] acetate
PubChem CID173249334
Molecular FormulaC44H56I3N3O24
Molecular Weight1391.64 g/mol
Exact Mass1391.04
IUPAC Name[2,3,4,5-tetraacetyloxy-6-[[3-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-5-[methyl(2,3,4,5,6-pentaacetyloxyhexyl)carbamoyl]benzoyl]-methylamino]hexyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(CN(C)C(=O)c1c(I)c(NC(=O)CO)c(I)c(C(=O)N(C)CC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)c1I)OC(C)=O
InChIInChI=1S/C44H56I3N3O24/c1-18(52)65-16-30(69-22(5)56)41(73-26(9)60)39(71-24(7)58)28(67-20(3)54)13-49(11)43(63)33-35(45)34(37(47)38(36(33)46)48-32(62)15-51)44(64)50(12)14-29(68-21(4)55)40(72-25(8)59)42(74-27(10)61)31(70-23(6)57)17-66-19(2)53/h28-31,39-42,51H,13-17H2,1-12H3,(H,48,62)
InChIKeyFTQHSTMODRRORF-UHFFFAOYSA-N
XLogP1.15
TPSA352.95 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001391.64
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [2,3,4,5-tetraacetyloxy-6-[[3-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-5-[methyl(2,3,4,5,6-pentaacetyloxyhexyl)carbamoyl]benzoyl]-methylamino]hexyl] acetate with MolForge

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Related Compounds

[2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate
CID 58140430
3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-methylamino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 59413937
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-5-(1-hydroxyethyl)-2,4,6-triiodo-N-methylbenzamide
CID 18429299
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]ethyl]amino]ethyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide;3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[2-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]ethyl]amino]ethyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide
CID 161237278
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate
CID 89305174
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308
[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-iodoanilino)-5-oxopentyl] acetate
CID 97354466
3-N-[2,3-dihydroxy-4-[[3-[(2-hydroxyacetyl)amino]-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]butyl]-1-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide
CID 87474621

Frequently Asked Questions

What is the IUPAC name of [2,3,4,5-tetraacetyloxy-6-[[3-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-5-[methyl(2,3,4,5,6-pentaacetyloxyhexyl)carbamoyl]benzoyl]-methylamino]hexyl] acetate?
The IUPAC name of [2,3,4,5-tetraacetyloxy-6-[[3-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-5-[methyl(2,3,4,5,6-pentaacetyloxyhexyl)carbamoyl]benzoyl]-methylamino]hexyl] acetate (CID 173249334) is [2,3,4,5-tetraacetyloxy-6-[[3-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-5-[methyl(2,3,4,5,6-pentaacetyloxyhexyl)carbamoyl]benzoyl]-methylamino]hexyl] acetate.
What is the SMILES notation for [2,3,4,5-tetraacetyloxy-6-[[3-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-5-[methyl(2,3,4,5,6-pentaacetyloxyhexyl)carbamoyl]benzoyl]-methylamino]hexyl] acetate?
The canonical SMILES for [2,3,4,5-tetraacetyloxy-6-[[3-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-5-[methyl(2,3,4,5,6-pentaacetyloxyhexyl)carbamoyl]benzoyl]-methylamino]hexyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(CN(C)C(=O)c1c(I)c(NC(=O)CO)c(I)c(C(=O)N(C)CC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)c1I)OC(C)=O.
What is the InChIKey of [2,3,4,5-tetraacetyloxy-6-[[3-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-5-[methyl(2,3,4,5,6-pentaacetyloxyhexyl)carbamoyl]benzoyl]-methylamino]hexyl] acetate?
The InChIKey is FTQHSTMODRRORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56I3N3O24/c1-18(52)65-16-30(69-22(5)56)41(73-26(9)60)39(71-24(7)58)28(67-20(3)54)13-49(11)43(63)33-35(45)34(37(47)38(36(33)46)48-32(62)15-51)44(64)50(12)14-29(68-21(4)55)40(72-25(8)59)42(74-27(10)61)31(70-23(6)57)17-66-19(2)53/h28-31,39-42,51H,13-17H2,1-12H3,(H,48,62).
What are the key properties of [2,3,4,5-tetraacetyloxy-6-[[3-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-5-[methyl(2,3,4,5,6-pentaacetyloxyhexyl)carbamoyl]benzoyl]-methylamino]hexyl] acetate?
[2,3,4,5-tetraacetyloxy-6-[[3-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-5-[methyl(2,3,4,5,6-pentaacetyloxyhexyl)carbamoyl]benzoyl]-methylamino]hexyl] acetate has a molecular weight of 1391.64 g/mol, XLogP of 1.15, 26 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5-tetraacetyloxy-6-[[3-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-5-[methyl(2,3,4,5,6-pentaacetyloxyhexyl)carbamoyl]benzoyl]-methylamino]hexyl] acetate is sourced from PubChem (CID 173249334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).