3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-propanoylbenzoyl]amino]acetyl]amino]-5-(4-hydroxybutanoyl)-2,4,6-triiodobenzoic acid

C26H23I6N3O8 — CID 160648697

About 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-propanoylbenzoyl]amino]acetyl]amino]-5-(4-hydroxybutanoyl)-2,4,6-triiodobenzoic acid

3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-propanoylbenzoyl]amino]acetyl]amino]-5-(4-hydroxybutanoyl)-2,4,6-triiodobenzoic acid (PubChem CID 160648697) has the molecular formula C26H23I6N3O8 and a molecular weight of 1266.91 g/mol. Its IUPAC name is 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-propanoylbenzoyl]amino]acetyl]amino]-5-(4-hydroxybutanoyl)-2,4,6-triiodobenzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-propanoylbenzoyl]amino]acetyl]amino]-5-(4-hydroxybutanoyl)-2,4,6-triiodobenzoic acid
• PubChem CID: 160648697
• Molecular Formula: C26H23I6N3O8
• Molecular Weight: 1266.91 g/mol
• Exact Mass: 1266.58
• IUPAC Name: 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-propanoylbenzoyl]amino]acetyl]amino]-5-(4-hydroxybutanoyl)-2,4,6-triiodobenzoic acid
• SMILES: CCC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)CCCO)c2I)c(I)c(N(C)C(C)=O)c1I
• InChI: InChI=1S/C26H23I6N3O8/c1-4-10(38)13-17(27)15(22(32)24(21(13)31)35(3)9(2)37)25(41)33-8-12(40)34-23-19(29)14(11(39)6-5-7-36)18(28)16(20(23)30)26(42)43/h36H,4-8H2,1-3H3,(H,33,41)(H,34,40)(H,42,43)
• InChIKey: DPMAWXGOBXGXRX-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 170.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1266.91
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-propanoylbenzoyl]amino]acetyl]amino]-5-(4-hydroxybutanoyl)-2,4,6-triiodobenzoic acid?

The IUPAC name of 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-propanoylbenzoyl]amino]acetyl]amino]-5-(4-hydroxybutanoyl)-2,4,6-triiodobenzoic acid (CID 160648697) is 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-propanoylbenzoyl]amino]acetyl]amino]-5-(4-hydroxybutanoyl)-2,4,6-triiodobenzoic acid.

What is the SMILES notation for 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-propanoylbenzoyl]amino]acetyl]amino]-5-(4-hydroxybutanoyl)-2,4,6-triiodobenzoic acid?

The canonical SMILES for 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-propanoylbenzoyl]amino]acetyl]amino]-5-(4-hydroxybutanoyl)-2,4,6-triiodobenzoic acid is CCC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)CCCO)c2I)c(I)c(N(C)C(C)=O)c1I.

What is the InChIKey of 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-propanoylbenzoyl]amino]acetyl]amino]-5-(4-hydroxybutanoyl)-2,4,6-triiodobenzoic acid?

The InChIKey is DPMAWXGOBXGXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23I6N3O8/c1-4-10(38)13-17(27)15(22(32)24(21(13)31)35(3)9(2)37)25(41)33-8-12(40)34-23-19(29)14(11(39)6-5-7-36)18(28)16(20(23)30)26(42)43/h36H,4-8H2,1-3H3,(H,33,41)(H,34,40)(H,42,43).

What are the key properties of 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-propanoylbenzoyl]amino]acetyl]amino]-5-(4-hydroxybutanoyl)-2,4,6-triiodobenzoic acid?

3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-propanoylbenzoyl]amino]acetyl]amino]-5-(4-hydroxybutanoyl)-2,4,6-triiodobenzoic acid has a molecular weight of 1266.91 g/mol, XLogP of 5.91, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-propanoylbenzoyl]amino]acetyl]amino]-5-(4-hydroxybutanoyl)-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 160648697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).