5-acetamido-1-N-[3-[[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide;2-[3-[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-2-yl]acetic acid;3-acetamido-N-(2,3-dihydroxypropyl)-5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carbonyl]-2,4,6-triiodobenzamide

C71H86I12N12O29 — CID 158995113

About 5-acetamido-1-N-[3-[[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide;2-[3-[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-2-yl]acetic acid;3-acetamido-N-(2,3-dihydroxypropyl)-5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carbonyl]-2,4,6-triiodobenzamide

5-acetamido-1-N-[3-[[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide;2-[3-[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-2-yl]acetic acid;3-acetamido-N-(2,3-dihydroxypropyl)-5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carbonyl]-2,4,6-triiodobenzamide (PubChem CID 158995113) has the molecular formula C71H86I12N12O29 and a molecular weight of 3094.37 g/mol. Its IUPAC name is 5-acetamido-1-N-[3-[[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide;2-[3-[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-2-yl]acetic acid;3-acetamido-N-(2,3-dihydroxypropyl)-5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carbonyl]-2,4,6-triiodobenzamide.

Molecular Properties

• Compound Name: 5-acetamido-1-N-[3-[[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide;2-[3-[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-2-yl]acetic acid;3-acetamido-N-(2,3-dihydroxypropyl)-5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carbonyl]-2,4,6-triiodobenzamide
• PubChem CID: 158995113
• Molecular Formula: C71H86I12N12O29
• Molecular Weight: 3094.37 g/mol
• Exact Mass: 3093.42
• IUPAC Name: 5-acetamido-1-N-[3-[[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide;2-[3-[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-2-yl]acetic acid;3-acetamido-N-(2,3-dihydroxypropyl)-5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carbonyl]-2,4,6-triiodobenzamide
• SMILES: CC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N2CC(CO)OC2(C)C)c1I.CC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N2CC(CO)OC2(C)CC(=O)O)c1I.CC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CN(CC(O)CO)C(=O)c2c(I)c(NC(C)=O)c(I)c(C(=O)NCC(O)CO)c2I)c1I
• InChI: InChI=1S/C32H38I6N6O13.C20H24I3N3O9.C19H24I3N3O7/c1-11(48)42-27-23(35)17(21(33)18(24(27)36)30(55)40-4-14(51)8-45)29(54)39-3-13(50)6-44(7-16(53)10-47)32(57)20-22(34)19(31(56)41-5-15(52)9-46)25(37)28(26(20)38)43-12(2)49;1-8(29)25-17-15(22)12(18(33)24-4-9(30)6-27)14(21)13(16(17)23)19(34)26-5-10(7-28)35-20(26,2)3-11(31)32;1-8(28)24-16-14(21)11(17(30)23-4-9(29)6-26)13(20)12(15(16)22)18(31)25-5-10(7-27)32-19(25,2)3/h13-16,45-47,50-53H,3-10H2,1-2H3,(H,39,54)(H,40,55)(H,41,56)(H,42,48)(H,43,49);9-10,27-28,30H,3-7H2,1-2H3,(H,24,33)(H,25,29)(H,31,32);9-10,26-27,29H,4-7H2,1-3H3,(H,23,30)(H,24,28)
• InChIKey: JQQJZOCHQNCSSQ-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 641.58 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 28
• Rotatable Bonds: 35
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3094.37
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-1-N-[3-[[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide;2-[3-[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-2-yl]acetic acid;3-acetamido-N-(2,3-dihydroxypropyl)-5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carbonyl]-2,4,6-triiodobenzamide?

The IUPAC name of 5-acetamido-1-N-[3-[[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide;2-[3-[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-2-yl]acetic acid;3-acetamido-N-(2,3-dihydroxypropyl)-5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carbonyl]-2,4,6-triiodobenzamide (CID 158995113) is 5-acetamido-1-N-[3-[[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide;2-[3-[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-2-yl]acetic acid;3-acetamido-N-(2,3-dihydroxypropyl)-5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carbonyl]-2,4,6-triiodobenzamide.

What is the SMILES notation for 5-acetamido-1-N-[3-[[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide;2-[3-[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-2-yl]acetic acid;3-acetamido-N-(2,3-dihydroxypropyl)-5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carbonyl]-2,4,6-triiodobenzamide?

The canonical SMILES for 5-acetamido-1-N-[3-[[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide;2-[3-[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-2-yl]acetic acid;3-acetamido-N-(2,3-dihydroxypropyl)-5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carbonyl]-2,4,6-triiodobenzamide is CC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N2CC(CO)OC2(C)C)c1I.CC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N2CC(CO)OC2(C)CC(=O)O)c1I.CC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CN(CC(O)CO)C(=O)c2c(I)c(NC(C)=O)c(I)c(C(=O)NCC(O)CO)c2I)c1I.

What is the InChIKey of 5-acetamido-1-N-[3-[[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide;2-[3-[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-2-yl]acetic acid;3-acetamido-N-(2,3-dihydroxypropyl)-5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carbonyl]-2,4,6-triiodobenzamide?

The InChIKey is JQQJZOCHQNCSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38I6N6O13.C20H24I3N3O9.C19H24I3N3O7/c1-11(48)42-27-23(35)17(21(33)18(24(27)36)30(55)40-4-14(51)8-45)29(54)39-3-13(50)6-44(7-16(53)10-47)32(57)20-22(34)19(31(56)41-5-15(52)9-46)25(37)28(26(20)38)43-12(2)49;1-8(29)25-17-15(22)12(18(33)24-4-9(30)6-27)14(21)13(16(17)23)19(34)26-5-10(7-28)35-20(26,2)3-11(31)32;1-8(28)24-16-14(21)11(17(30)23-4-9(29)6-26)13(20)12(15(16)22)18(31)25-5-10(7-27)32-19(25,2)3/h13-16,45-47,50-53H,3-10H2,1-2H3,(H,39,54)(H,40,55)(H,41,56)(H,42,48)(H,43,49);9-10,27-28,30H,3-7H2,1-2H3,(H,24,33)(H,25,29)(H,31,32);9-10,26-27,29H,4-7H2,1-3H3,(H,23,30)(H,24,28).

What are the key properties of 5-acetamido-1-N-[3-[[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide;2-[3-[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-2-yl]acetic acid;3-acetamido-N-(2,3-dihydroxypropyl)-5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carbonyl]-2,4,6-triiodobenzamide?

5-acetamido-1-N-[3-[[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide;2-[3-[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-2-yl]acetic acid;3-acetamido-N-(2,3-dihydroxypropyl)-5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carbonyl]-2,4,6-triiodobenzamide has a molecular weight of 3094.37 g/mol, XLogP of 1.66, 35 rotatable bonds, 23 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-1-N-[3-[[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide;2-[3-[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-5-(hydroxymethyl)-2-methyl-1,3-oxazolidin-2-yl]acetic acid;3-acetamido-N-(2,3-dihydroxypropyl)-5-[5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carbonyl]-2,4,6-triiodobenzamide is sourced from PubChem (CID 158995113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).