[2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate

C26H32I3N3O12 — CID 58140430

IUPAC[2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate
SMILESCOCC(=O)Nc1c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c(I)c(C(=O)N(C)CC(COC(C)=O)OC(C)=O)c1I
InChIInChI=1S/C26H32I3N3O12/c1-12(33)41-9-16(43-14(3)35)7-30-25(38)19-21(27)20(23(29)24(22(19)28)31-18(37)11-40-6)26(39)32(5)8-17(44-15(4)36)10-42-13(2)34/h16-17H,7-11H2,1-6H3,(H,30,38)(H,31,37)
InChIKeyVJZHCBDXXCGMJR-UHFFFAOYSA-N
MW959.26 g/mol
LogP1.88
Rot. Bonds15

About [2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate

[2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate (PubChem CID 58140430) has the molecular formula C26H32I3N3O12 and a molecular weight of 959.26 g/mol. Its IUPAC name is [2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate
PubChem CID58140430
Molecular FormulaC26H32I3N3O12
Molecular Weight959.26 g/mol
Exact Mass958.91
IUPAC Name[2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate
SMILESCOCC(=O)Nc1c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c(I)c(C(=O)N(C)CC(COC(C)=O)OC(C)=O)c1I
InChIInChI=1S/C26H32I3N3O12/c1-12(33)41-9-16(43-14(3)35)7-30-25(38)19-21(27)20(23(29)24(22(19)28)31-18(37)11-40-6)26(39)32(5)8-17(44-15(4)36)10-42-13(2)34/h16-17H,7-11H2,1-6H3,(H,30,38)(H,31,37)
InChIKeyVJZHCBDXXCGMJR-UHFFFAOYSA-N
XLogP1.88
TPSA192.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.26
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate?
The IUPAC name of [2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate (CID 58140430) is [2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate is COCC(=O)Nc1c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c(I)c(C(=O)N(C)CC(COC(C)=O)OC(C)=O)c1I.
What is the InChIKey of [2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate?
The InChIKey is VJZHCBDXXCGMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32I3N3O12/c1-12(33)41-9-16(43-14(3)35)7-30-25(38)19-21(27)20(23(29)24(22(19)28)31-18(37)11-40-6)26(39)32(5)8-17(44-15(4)36)10-42-13(2)34/h16-17H,7-11H2,1-6H3,(H,30,38)(H,31,37).
What are the key properties of [2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate?
[2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate has a molecular weight of 959.26 g/mol, XLogP of 1.88, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[[3-[2,3-diacetyloxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate is sourced from PubChem (CID 58140430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).