N-[5-(2,3-dihydroxypropanoylamino)-2-(2,3-dihydroxypropyl)-3,4,6-triiodophenyl]-2,3-dihydroxypropanamide

C15H19I3N2O8 — CID 18362190

About N-[5-(2,3-dihydroxypropanoylamino)-2-(2,3-dihydroxypropyl)-3,4,6-triiodophenyl]-2,3-dihydroxypropanamide

N-[5-(2,3-dihydroxypropanoylamino)-2-(2,3-dihydroxypropyl)-3,4,6-triiodophenyl]-2,3-dihydroxypropanamide (PubChem CID 18362190) has the molecular formula C15H19I3N2O8 and a molecular weight of 736.03 g/mol. Its IUPAC name is N-[5-(2,3-dihydroxypropanoylamino)-2-(2,3-dihydroxypropyl)-3,4,6-triiodophenyl]-2,3-dihydroxypropanamide.

Molecular Properties

• Compound Name: N-[5-(2,3-dihydroxypropanoylamino)-2-(2,3-dihydroxypropyl)-3,4,6-triiodophenyl]-2,3-dihydroxypropanamide
• PubChem CID: 18362190
• Molecular Formula: C15H19I3N2O8
• Molecular Weight: 736.03 g/mol
• Exact Mass: 735.83
• IUPAC Name: N-[5-(2,3-dihydroxypropanoylamino)-2-(2,3-dihydroxypropyl)-3,4,6-triiodophenyl]-2,3-dihydroxypropanamide
• SMILES: O=C(Nc1c(I)c(I)c(CC(O)CO)c(NC(=O)C(O)CO)c1I)C(O)CO
• InChI: InChI=1S/C15H19I3N2O8/c16-9-6(1-5(24)2-21)12(19-14(27)7(25)3-22)11(18)13(10(9)17)20-15(28)8(26)4-23/h5,7-8,21-26H,1-4H2,(H,19,27)(H,20,28)
• InChIKey: XDYDSKFLSKHVGT-UHFFFAOYSA-N
• XLogP: -1.02
• TPSA: 179.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.03
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydroxypropanoylamino)-2-(2,3-dihydroxypropyl)-3,4,6-triiodophenyl]-2,3-dihydroxypropanamide?

The IUPAC name of N-[5-(2,3-dihydroxypropanoylamino)-2-(2,3-dihydroxypropyl)-3,4,6-triiodophenyl]-2,3-dihydroxypropanamide (CID 18362190) is N-[5-(2,3-dihydroxypropanoylamino)-2-(2,3-dihydroxypropyl)-3,4,6-triiodophenyl]-2,3-dihydroxypropanamide.

What is the SMILES notation for N-[5-(2,3-dihydroxypropanoylamino)-2-(2,3-dihydroxypropyl)-3,4,6-triiodophenyl]-2,3-dihydroxypropanamide?

The canonical SMILES for N-[5-(2,3-dihydroxypropanoylamino)-2-(2,3-dihydroxypropyl)-3,4,6-triiodophenyl]-2,3-dihydroxypropanamide is O=C(Nc1c(I)c(I)c(CC(O)CO)c(NC(=O)C(O)CO)c1I)C(O)CO.

What is the InChIKey of N-[5-(2,3-dihydroxypropanoylamino)-2-(2,3-dihydroxypropyl)-3,4,6-triiodophenyl]-2,3-dihydroxypropanamide?

The InChIKey is XDYDSKFLSKHVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19I3N2O8/c16-9-6(1-5(24)2-21)12(19-14(27)7(25)3-22)11(18)13(10(9)17)20-15(28)8(26)4-23/h5,7-8,21-26H,1-4H2,(H,19,27)(H,20,28).

What are the key properties of N-[5-(2,3-dihydroxypropanoylamino)-2-(2,3-dihydroxypropyl)-3,4,6-triiodophenyl]-2,3-dihydroxypropanamide?

N-[5-(2,3-dihydroxypropanoylamino)-2-(2,3-dihydroxypropyl)-3,4,6-triiodophenyl]-2,3-dihydroxypropanamide has a molecular weight of 736.03 g/mol, XLogP of -1.02, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,3-dihydroxypropanoylamino)-2-(2,3-dihydroxypropyl)-3,4,6-triiodophenyl]-2,3-dihydroxypropanamide is sourced from PubChem (CID 18362190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).