2-[[4-[3-[4-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-5-iodooxy-2-methoxyphenyl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[hydroxy-[4-[[2-(2-iodooxy-6-methoxyphenyl)acetyl]amino]phenyl]methyl]amino]acetic acid

C80H66I2N8O14 — CID 126690669

About 2-[[4-[3-[4-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-5-iodooxy-2-methoxyphenyl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[hydroxy-[4-[[2-(2-iodooxy-6-methoxyphenyl)acetyl]amino]phenyl]methyl]amino]acetic acid

2-[[4-[3-[4-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-5-iodooxy-2-methoxyphenyl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[hydroxy-[4-[[2-(2-iodooxy-6-methoxyphenyl)acetyl]amino]phenyl]methyl]amino]acetic acid (PubChem CID 126690669) has the molecular formula C80H66I2N8O14 and a molecular weight of 1617.26 g/mol. Its IUPAC name is 2-[[4-[3-[4-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-5-iodooxy-2-methoxyphenyl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[hydroxy-[4-[[2-(2-iodooxy-6-methoxyphenyl)acetyl]amino]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[4-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-5-iodooxy-2-methoxyphenyl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[hydroxy-[4-[[2-(2-iodooxy-6-methoxyphenyl)acetyl]amino]phenyl]methyl]amino]acetic acid
• PubChem CID: 126690669
• Molecular Formula: C80H66I2N8O14
• Molecular Weight: 1617.26 g/mol
• Exact Mass: 1616.28
• IUPAC Name: 2-[[4-[3-[4-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-5-iodooxy-2-methoxyphenyl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[hydroxy-[4-[[2-(2-iodooxy-6-methoxyphenyl)acetyl]amino]phenyl]methyl]amino]acetic acid
• SMILES: COc1cc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(-c5ccc(-c6ccc(C)cc6)cc5)no4)cc3)cc2)c(OI)cc1Cc1ccc(-c2ccc(-c3noc(-c4ccc(CN(CC(=O)O)C(O)c5ccc(NC(=O)Cc6c(OC)cccc6OI)cc5)cc4)n3)cc2)cc1
• InChI: InChI=1S/C80H66I2N8O14/c1-48-7-15-52(16-8-48)54-23-27-56(28-24-54)75-85-77(103-87-75)58-19-11-50(12-20-58)44-89(46-73(93)94)79(97)60-31-35-64(36-32-60)83-71(91)42-63-40-69(100-3)62(41-70(63)102-82)39-49-9-17-53(18-10-49)55-25-29-57(30-26-55)76-86-78(104-88-76)59-21-13-51(14-22-59)45-90(47-74(95)96)80(98)61-33-37-65(38-34-61)84-72(92)43-66-67(99-2)5-4-6-68(66)101-81/h4-38,40-41,80,98H,39,42-47H2,1-3H3,(H,83,91)(H,84,92)(H,93,94)(H,95,96)
• InChIKey: RLKUHGMLCBKLDC-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 291.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1617.26
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 2-[[4-[3-[4-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-5-iodooxy-2-methoxyphenyl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[hydroxy-[4-[[2-(2-iodooxy-6-methoxyphenyl)acetyl]amino]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[3-[4-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-5-iodooxy-2-methoxyphenyl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[hydroxy-[4-[[2-(2-iodooxy-6-methoxyphenyl)acetyl]amino]phenyl]methyl]amino]acetic acid (CID 126690669) is 2-[[4-[3-[4-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-5-iodooxy-2-methoxyphenyl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[hydroxy-[4-[[2-(2-iodooxy-6-methoxyphenyl)acetyl]amino]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[3-[4-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-5-iodooxy-2-methoxyphenyl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[hydroxy-[4-[[2-(2-iodooxy-6-methoxyphenyl)acetyl]amino]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[3-[4-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-5-iodooxy-2-methoxyphenyl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[hydroxy-[4-[[2-(2-iodooxy-6-methoxyphenyl)acetyl]amino]phenyl]methyl]amino]acetic acid is COc1cc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4nc(-c5ccc(-c6ccc(C)cc6)cc5)no4)cc3)cc2)c(OI)cc1Cc1ccc(-c2ccc(-c3noc(-c4ccc(CN(CC(=O)O)C(O)c5ccc(NC(=O)Cc6c(OC)cccc6OI)cc5)cc4)n3)cc2)cc1.

What is the InChIKey of 2-[[4-[3-[4-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-5-iodooxy-2-methoxyphenyl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[hydroxy-[4-[[2-(2-iodooxy-6-methoxyphenyl)acetyl]amino]phenyl]methyl]amino]acetic acid?

The InChIKey is RLKUHGMLCBKLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H66I2N8O14/c1-48-7-15-52(16-8-48)54-23-27-56(28-24-54)75-85-77(103-87-75)58-19-11-50(12-20-58)44-89(46-73(93)94)79(97)60-31-35-64(36-32-60)83-71(91)42-63-40-69(100-3)62(41-70(63)102-82)39-49-9-17-53(18-10-49)55-25-29-57(30-26-55)76-86-78(104-88-76)59-21-13-51(14-22-59)45-90(47-74(95)96)80(98)61-33-37-65(38-34-61)84-72(92)43-66-67(99-2)5-4-6-68(66)101-81/h4-38,40-41,80,98H,39,42-47H2,1-3H3,(H,83,91)(H,84,92)(H,93,94)(H,95,96).

What are the key properties of 2-[[4-[3-[4-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-5-iodooxy-2-methoxyphenyl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[hydroxy-[4-[[2-(2-iodooxy-6-methoxyphenyl)acetyl]amino]phenyl]methyl]amino]acetic acid?

2-[[4-[3-[4-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-5-iodooxy-2-methoxyphenyl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[hydroxy-[4-[[2-(2-iodooxy-6-methoxyphenyl)acetyl]amino]phenyl]methyl]amino]acetic acid has a molecular weight of 1617.26 g/mol, XLogP of 15.50, 29 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[4-[4-[[4-[2-[4-[carboxymethyl-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]carbamoyl]anilino]-2-oxoethyl]-5-iodooxy-2-methoxyphenyl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl-[hydroxy-[4-[[2-(2-iodooxy-6-methoxyphenyl)acetyl]amino]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 126690669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).