5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide

C33H40I6N6O14 — CID 87473234

About 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide

5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide (PubChem CID 87473234) has the molecular formula C33H40I6N6O14 and a molecular weight of 1506.14 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide
• PubChem CID: 87473234
• Molecular Formula: C33H40I6N6O14
• Molecular Weight: 1506.14 g/mol
• Exact Mass: 1505.69
• IUPAC Name: 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide
• SMILES: CN(CCCN(C)C(=O)c1c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)N(O)CCCO)c1I)C(=O)c1c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C33H40I6N6O14/c1-43(31(56)17-20(34)16(30(55)40-9-13(50)10-47)22(36)26(23(17)37)41-28(53)14(51)11-48)5-3-6-44(2)32(57)18-21(35)19(33(58)45(59)7-4-8-46)25(39)27(24(18)38)42-29(54)15(52)12-49/h13-15,46-52,59H,3-12H2,1-2H3,(H,40,55)(H,41,53)(H,42,54)
• InChIKey: PZPUXRJVOUKOCW-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 310.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1506.14
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide?

The IUPAC name of 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide (CID 87473234) is 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide?

The canonical SMILES for 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide is CN(CCCN(C)C(=O)c1c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)N(O)CCCO)c1I)C(=O)c1c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c1I.

What is the InChIKey of 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide?

The InChIKey is PZPUXRJVOUKOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40I6N6O14/c1-43(31(56)17-20(34)16(30(55)40-9-13(50)10-47)22(36)26(23(17)37)41-28(53)14(51)11-48)5-3-6-44(2)32(57)18-21(35)19(33(58)45(59)7-4-8-46)25(39)27(24(18)38)42-29(54)15(52)12-49/h13-15,46-52,59H,3-12H2,1-2H3,(H,40,55)(H,41,53)(H,42,54).

What are the key properties of 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide?

5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide has a molecular weight of 1506.14 g/mol, XLogP of 0.43, 20 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 87473234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).