3-acetyl-5-[[2-[[3-acetyl-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide

C25H22I6N4O7 — CID 20829122

About 3-acetyl-5-[[2-[[3-acetyl-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide

3-acetyl-5-[[2-[[3-acetyl-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide (PubChem CID 20829122) has the molecular formula C25H22I6N4O7 and a molecular weight of 1251.90 g/mol. Its IUPAC name is 3-acetyl-5-[[2-[[3-acetyl-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide.

Molecular Properties

• Compound Name: 3-acetyl-5-[[2-[[3-acetyl-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide
• PubChem CID: 20829122
• Molecular Formula: C25H22I6N4O7
• Molecular Weight: 1251.90 g/mol
• Exact Mass: 1251.58
• IUPAC Name: 3-acetyl-5-[[2-[[3-acetyl-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide
• SMILES: CC(=O)c1c(I)c(NC(=O)CNC(=O)c2c(I)c(C(C)=O)c(I)c(N(C)C(C)=O)c2I)c(I)c(C(=O)NCCO)c1I
• InChI: InChI=1S/C25H22I6N4O7/c1-8(37)12-16(26)14(24(41)32-5-6-36)19(29)22(18(12)28)34-11(40)7-33-25(42)15-17(27)13(9(2)38)20(30)23(21(15)31)35(4)10(3)39/h36H,5-7H2,1-4H3,(H,32,41)(H,33,42)(H,34,40)
• InChIKey: AFTRGAHCCQWDKY-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 161.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1251.90
LogP ≤ 5	4.79
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-acetyl-5-[[2-[[3-acetyl-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide?

The IUPAC name of 3-acetyl-5-[[2-[[3-acetyl-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide (CID 20829122) is 3-acetyl-5-[[2-[[3-acetyl-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide.

What is the SMILES notation for 3-acetyl-5-[[2-[[3-acetyl-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide?

The canonical SMILES for 3-acetyl-5-[[2-[[3-acetyl-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide is CC(=O)c1c(I)c(NC(=O)CNC(=O)c2c(I)c(C(C)=O)c(I)c(N(C)C(C)=O)c2I)c(I)c(C(=O)NCCO)c1I.

What is the InChIKey of 3-acetyl-5-[[2-[[3-acetyl-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide?

The InChIKey is AFTRGAHCCQWDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22I6N4O7/c1-8(37)12-16(26)14(24(41)32-5-6-36)19(29)22(18(12)28)34-11(40)7-33-25(42)15-17(27)13(9(2)38)20(30)23(21(15)31)35(4)10(3)39/h36H,5-7H2,1-4H3,(H,32,41)(H,33,42)(H,34,40).

What are the key properties of 3-acetyl-5-[[2-[[3-acetyl-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide?

3-acetyl-5-[[2-[[3-acetyl-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide has a molecular weight of 1251.90 g/mol, XLogP of 4.79, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-5-[[2-[[3-acetyl-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]acetyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide is sourced from PubChem (CID 20829122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).