3-[[2-[[3-[acetyl(ethoxy)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid

C25H23I6N5O9 — CID 88756574

About 3-[[2-[[3-[acetyl(ethoxy)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid

3-[[2-[[3-[acetyl(ethoxy)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid (PubChem CID 88756574) has the molecular formula C25H23I6N5O9 and a molecular weight of 1298.91 g/mol. Its IUPAC name is 3-[[2-[[3-[acetyl(ethoxy)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[3-[acetyl(ethoxy)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
• PubChem CID: 88756574
• Molecular Formula: C25H23I6N5O9
• Molecular Weight: 1298.91 g/mol
• Exact Mass: 1298.58
• IUPAC Name: 3-[[2-[[3-[acetyl(ethoxy)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
• SMILES: CCON(C(C)=O)c1c(I)c(C(=O)NC)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c1I
• InChI: InChI=1S/C25H23I6N5O9/c1-4-45-36(8(2)38)21-18(30)11(22(40)32-3)14(26)12(19(21)31)24(42)34-7-9(39)35-20-16(28)10(23(41)33-5-6-37)15(27)13(17(20)29)25(43)44/h37H,4-7H2,1-3H3,(H,32,40)(H,33,41)(H,34,42)(H,35,39)(H,43,44)
• InChIKey: FJFDIBWIBPSMSI-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 203.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1298.91
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-[acetyl(ethoxy)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid?

The IUPAC name of 3-[[2-[[3-[acetyl(ethoxy)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid (CID 88756574) is 3-[[2-[[3-[acetyl(ethoxy)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid.

What is the SMILES notation for 3-[[2-[[3-[acetyl(ethoxy)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid?

The canonical SMILES for 3-[[2-[[3-[acetyl(ethoxy)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid is CCON(C(C)=O)c1c(I)c(C(=O)NC)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c1I.

What is the InChIKey of 3-[[2-[[3-[acetyl(ethoxy)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid?

The InChIKey is FJFDIBWIBPSMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23I6N5O9/c1-4-45-36(8(2)38)21-18(30)11(22(40)32-3)14(26)12(19(21)31)24(42)34-7-9(39)35-20-16(28)10(23(41)33-5-6-37)15(27)13(17(20)29)25(43)44/h37H,4-7H2,1-3H3,(H,32,40)(H,33,41)(H,34,42)(H,35,39)(H,43,44).

What are the key properties of 3-[[2-[[3-[acetyl(ethoxy)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid?

3-[[2-[[3-[acetyl(ethoxy)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid has a molecular weight of 1298.91 g/mol, XLogP of 3.77, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[3-[acetyl(ethoxy)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 88756574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).