3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxy-4-oxobutanoyl]amino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

C30H34I6N6O14 — CID 151857821

About 3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxy-4-oxobutanoyl]amino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxy-4-oxobutanoyl]amino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 151857821) has the molecular formula C30H34I6N6O14 and a molecular weight of 1464.05 g/mol. Its IUPAC name is 3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxy-4-oxobutanoyl]amino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxy-4-oxobutanoyl]amino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 151857821
• Molecular Formula: C30H34I6N6O14
• Molecular Weight: 1464.05 g/mol
• Exact Mass: 1463.64
• IUPAC Name: 3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxy-4-oxobutanoyl]amino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: O=C(NCCO)c1c(I)c(NC(=O)C(O)C(O)C(=O)Nc2c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c2I)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C30H34I6N6O14/c31-15-11(25(51)37-1-3-43)17(33)21(19(35)13(15)27(53)39-5-9(47)7-45)41-29(55)23(49)24(50)30(56)42-22-18(34)12(26(52)38-2-4-44)16(32)14(20(22)36)28(54)40-6-10(48)8-46/h9-10,23-24,43-50H,1-8H2,(H,37,51)(H,38,52)(H,39,53)(H,40,54)(H,41,55)(H,42,56)
• InChIKey: SKBGREWGHYZJAC-UHFFFAOYSA-N
• XLogP: -1.78
• TPSA: 336.44 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.05
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxy-4-oxobutanoyl]amino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxy-4-oxobutanoyl]amino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 151857821) is 3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxy-4-oxobutanoyl]amino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxy-4-oxobutanoyl]amino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxy-4-oxobutanoyl]amino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is O=C(NCCO)c1c(I)c(NC(=O)C(O)C(O)C(=O)Nc2c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c2I)c(I)c(C(=O)NCC(O)CO)c1I.

What is the InChIKey of 3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxy-4-oxobutanoyl]amino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The InChIKey is SKBGREWGHYZJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34I6N6O14/c31-15-11(25(51)37-1-3-43)17(33)21(19(35)13(15)27(53)39-5-9(47)7-45)41-29(55)23(49)24(50)30(56)42-22-18(34)12(26(52)38-2-4-44)16(32)14(20(22)36)28(54)40-6-10(48)8-46/h9-10,23-24,43-50H,1-8H2,(H,37,51)(H,38,52)(H,39,53)(H,40,54)(H,41,55)(H,42,56).

What are the key properties of 3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxy-4-oxobutanoyl]amino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxy-4-oxobutanoyl]amino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 1464.05 g/mol, XLogP of -1.78, 19 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxy-4-oxobutanoyl]amino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 151857821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).