5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-N-methylanilino]-2-hydroxy-3-oxopropanoyl]-methylamino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

C30H34I6N6O13 — CID 22364355

About 5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-N-methylanilino]-2-hydroxy-3-oxopropanoyl]-methylamino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-N-methylanilino]-2-hydroxy-3-oxopropanoyl]-methylamino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 22364355) has the molecular formula C30H34I6N6O13 and a molecular weight of 1448.06 g/mol. Its IUPAC name is 5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-N-methylanilino]-2-hydroxy-3-oxopropanoyl]-methylamino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-N-methylanilino]-2-hydroxy-3-oxopropanoyl]-methylamino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 22364355
• Molecular Formula: C30H34I6N6O13
• Molecular Weight: 1448.06 g/mol
• Exact Mass: 1447.65
• IUPAC Name: 5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-N-methylanilino]-2-hydroxy-3-oxopropanoyl]-methylamino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: CN(C(=O)C(O)C(=O)N(C)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(N)=O)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C30H34I6N6O13/c1-41(22-18(33)12(25(37)50)16(31)13(19(22)34)26(51)38-3-9(46)6-43)29(54)24(49)30(55)42(2)23-20(35)14(27(52)39-4-10(47)7-44)17(32)15(21(23)36)28(53)40-5-11(48)8-45/h9-11,24,43-49H,3-8H2,1-2H3,(H2,37,50)(H,38,51)(H,39,52)(H,40,53)
• InChIKey: ZMDBHUQCFLUGCJ-UHFFFAOYSA-N
• XLogP: -1.35
• TPSA: 312.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1448.06
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

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-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-N-methylanilino]-2-hydroxy-3-oxopropanoyl]-methylamino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of 5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-N-methylanilino]-2-hydroxy-3-oxopropanoyl]-methylamino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 22364355) is 5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-N-methylanilino]-2-hydroxy-3-oxopropanoyl]-methylamino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-N-methylanilino]-2-hydroxy-3-oxopropanoyl]-methylamino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The canonical SMILES for 5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-N-methylanilino]-2-hydroxy-3-oxopropanoyl]-methylamino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is CN(C(=O)C(O)C(=O)N(C)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(N)=O)c(I)c(C(=O)NCC(O)CO)c1I.

What is the InChIKey of 5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-N-methylanilino]-2-hydroxy-3-oxopropanoyl]-methylamino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The InChIKey is ZMDBHUQCFLUGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34I6N6O13/c1-41(22-18(33)12(25(37)50)16(31)13(19(22)34)26(51)38-3-9(46)6-43)29(54)24(49)30(55)42(2)23-20(35)14(27(52)39-4-10(47)7-44)17(32)15(21(23)36)28(53)40-5-11(48)8-45/h9-11,24,43-49H,3-8H2,1-2H3,(H2,37,50)(H,38,51)(H,39,52)(H,40,53).

What are the key properties of 5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-N-methylanilino]-2-hydroxy-3-oxopropanoyl]-methylamino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-N-methylanilino]-2-hydroxy-3-oxopropanoyl]-methylamino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 1448.06 g/mol, XLogP of -1.35, 17 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-N-methylanilino]-2-hydroxy-3-oxopropanoyl]-methylamino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 22364355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).