5-[[(2S)-2,3-dihydroxypropanoyl]-[(2R)-2,3-dihydroxypropyl]amino]-1-N-(2-hydroxyethyl)-3-N-(hydroxymethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

C17H22I3N3O9 — CID 10350356

About 5-[[(2S)-2,3-dihydroxypropanoyl]-[(2R)-2,3-dihydroxypropyl]amino]-1-N-(2-hydroxyethyl)-3-N-(hydroxymethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

5-[[(2S)-2,3-dihydroxypropanoyl]-[(2R)-2,3-dihydroxypropyl]amino]-1-N-(2-hydroxyethyl)-3-N-(hydroxymethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 10350356) has the molecular formula C17H22I3N3O9 and a molecular weight of 793.09 g/mol. Its IUPAC name is 5-[[(2S)-2,3-dihydroxypropanoyl]-[(2R)-2,3-dihydroxypropyl]amino]-1-N-(2-hydroxyethyl)-3-N-(hydroxymethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[[(2S)-2,3-dihydroxypropanoyl]-[(2R)-2,3-dihydroxypropyl]amino]-1-N-(2-hydroxyethyl)-3-N-(hydroxymethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 10350356
• Molecular Formula: C17H22I3N3O9
• Molecular Weight: 793.09 g/mol
• Exact Mass: 792.85
• IUPAC Name: 5-[[(2S)-2,3-dihydroxypropanoyl]-[(2R)-2,3-dihydroxypropyl]amino]-1-N-(2-hydroxyethyl)-3-N-(hydroxymethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: O=C(NCO)c1c(I)c(C(=O)NCCO)c(I)c(N(C[C@@H](O)CO)C(=O)[C@@H](O)CO)c1I
• InChI: InChI=1S/C17H22I3N3O9/c18-11-9(15(30)21-1-2-24)12(19)14(13(20)10(11)16(31)22-6-27)23(3-7(28)4-25)17(32)8(29)5-26/h7-8,24-29H,1-6H2,(H,21,30)(H,22,31)/t7-,8+/m1/s1
• InChIKey: JYGODJAOUUSBPH-SFYZADRCSA-N
• XLogP: -2.06
• TPSA: 199.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.09
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2,3-dihydroxypropanoyl]-[(2R)-2,3-dihydroxypropyl]amino]-1-N-(2-hydroxyethyl)-3-N-(hydroxymethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of 5-[[(2S)-2,3-dihydroxypropanoyl]-[(2R)-2,3-dihydroxypropyl]amino]-1-N-(2-hydroxyethyl)-3-N-(hydroxymethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 10350356) is 5-[[(2S)-2,3-dihydroxypropanoyl]-[(2R)-2,3-dihydroxypropyl]amino]-1-N-(2-hydroxyethyl)-3-N-(hydroxymethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[[(2S)-2,3-dihydroxypropanoyl]-[(2R)-2,3-dihydroxypropyl]amino]-1-N-(2-hydroxyethyl)-3-N-(hydroxymethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The canonical SMILES for 5-[[(2S)-2,3-dihydroxypropanoyl]-[(2R)-2,3-dihydroxypropyl]amino]-1-N-(2-hydroxyethyl)-3-N-(hydroxymethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is O=C(NCO)c1c(I)c(C(=O)NCCO)c(I)c(N(C[C@@H](O)CO)C(=O)[C@@H](O)CO)c1I.

What is the InChIKey of 5-[[(2S)-2,3-dihydroxypropanoyl]-[(2R)-2,3-dihydroxypropyl]amino]-1-N-(2-hydroxyethyl)-3-N-(hydroxymethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The InChIKey is JYGODJAOUUSBPH-SFYZADRCSA-N. The full InChI is InChI=1S/C17H22I3N3O9/c18-11-9(15(30)21-1-2-24)12(19)14(13(20)10(11)16(31)22-6-27)23(3-7(28)4-25)17(32)8(29)5-26/h7-8,24-29H,1-6H2,(H,21,30)(H,22,31)/t7-,8+/m1/s1.

What are the key properties of 5-[[(2S)-2,3-dihydroxypropanoyl]-[(2R)-2,3-dihydroxypropyl]amino]-1-N-(2-hydroxyethyl)-3-N-(hydroxymethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

5-[[(2S)-2,3-dihydroxypropanoyl]-[(2R)-2,3-dihydroxypropyl]amino]-1-N-(2-hydroxyethyl)-3-N-(hydroxymethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 793.09 g/mol, XLogP of -2.06, 11 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-2,3-dihydroxypropanoyl]-[(2R)-2,3-dihydroxypropyl]amino]-1-N-(2-hydroxyethyl)-3-N-(hydroxymethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 10350356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).