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

C26H26I6N6O9 — CID 59566291

About 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

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 (PubChem CID 59566291) has the molecular formula C26H26I6N6O9 and a molecular weight of 1327.95 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59566291
• Molecular Formula: C26H26I6N6O9
• Molecular Weight: 1327.95 g/mol
• Exact Mass: 1327.60
• IUPAC Name: 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
• SMILES: CCC(O)CNC(=O)c1c(I)c(NC(=O)CC(=O)Nc2c(I)c(C(N)=O)c(I)c(C(=O)NCC(O)CO)c2I)c(I)c(C(N)=O)c1I
• InChI: InChI=1S/C26H26I6N6O9/c1-2-7(40)4-35-25(46)13-15(27)11(23(33)44)17(29)21(19(13)31)37-9(42)3-10(43)38-22-18(30)12(24(34)45)16(28)14(20(22)32)26(47)36-5-8(41)6-39/h7-8,39-41H,2-6H2,1H3,(H2,33,44)(H2,34,45)(H,35,46)(H,36,47)(H,37,42)(H,38,43)
• InChIKey: LDKNPHWZTSGIFE-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 263.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1327.95
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(O)CNC(=O)c1c(I)c(NC(=O)CC(=O)Nc2c(I)c(C(N)=O)c(I)c(C(=O)NCC(O)CO)c2I)c(I)c(C(N)=O)c1I.

What is the InChIKey of 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?

The InChIKey is LDKNPHWZTSGIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26I6N6O9/c1-2-7(40)4-35-25(46)13-15(27)11(23(33)44)17(29)21(19(13)31)37-9(42)3-10(43)38-22-18(30)12(24(34)45)16(28)14(20(22)32)26(47)36-5-8(41)6-39/h7-8,39-41H,2-6H2,1H3,(H2,33,44)(H2,34,45)(H,35,46)(H,36,47)(H,37,42)(H,38,43).

What are the key properties of 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?

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 has a molecular weight of 1327.95 g/mol, XLogP of 2.06, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59566291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).