2-[[4-[[2-(4-iodooxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

C39H31IN4O6 — CID 163501437

About 2-[[4-[[2-(4-iodooxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

2-[[4-[[2-(4-iodooxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 163501437) has the molecular formula C39H31IN4O6 and a molecular weight of 778.60 g/mol. Its IUPAC name is 2-[[4-[[2-(4-iodooxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-(4-iodooxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• PubChem CID: 163501437
• Molecular Formula: C39H31IN4O6
• Molecular Weight: 778.60 g/mol
• Exact Mass: 778.13
• IUPAC Name: 2-[[4-[[2-(4-iodooxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• SMILES: Cc1ccc(-c2ccc(-c3nc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)Cc6ccc(OI)cc6)cc5)cc4)no3)cc2)cc1
• InChI: InChI=1S/C39H31IN4O6/c1-25-2-8-28(9-3-25)29-12-14-31(15-13-29)38-42-37(43-50-38)30-10-4-27(5-11-30)23-44(24-36(46)47)39(48)32-16-18-33(19-17-32)41-35(45)22-26-6-20-34(49-40)21-7-26/h2-21H,22-24H2,1H3,(H,41,45)(H,46,47)
• InChIKey: CVBSSVFTMOPVFO-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 134.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.60
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
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 2-[[4-[[2-(4-iodooxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-(4-iodooxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 163501437) is 2-[[4-[[2-(4-iodooxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-(4-iodooxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-(4-iodooxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is Cc1ccc(-c2ccc(-c3nc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)Cc6ccc(OI)cc6)cc5)cc4)no3)cc2)cc1.

What is the InChIKey of 2-[[4-[[2-(4-iodooxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The InChIKey is CVBSSVFTMOPVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31IN4O6/c1-25-2-8-28(9-3-25)29-12-14-31(15-13-29)38-42-37(43-50-38)30-10-4-27(5-11-30)23-44(24-36(46)47)39(48)32-16-18-33(19-17-32)41-35(45)22-26-6-20-34(49-40)21-7-26/h2-21H,22-24H2,1H3,(H,41,45)(H,46,47).

What are the key properties of 2-[[4-[[2-(4-iodooxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

2-[[4-[[2-(4-iodooxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 778.60 g/mol, XLogP of 8.02, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-(4-iodooxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 163501437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).