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

C38H31N5O5 — CID 71111635

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

2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]acetic acid (PubChem CID 71111635) has the molecular formula C38H31N5O5 and a molecular weight of 637.70 g/mol. Its IUPAC name is 2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]acetic acid
• PubChem CID: 71111635
• Molecular Formula: C38H31N5O5
• Molecular Weight: 637.70 g/mol
• Exact Mass: 637.23
• IUPAC Name: 2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]acetic acid
• SMILES: Cc1ccc(-c2ccc(-c3nc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)Cc6ccncc6)cc5)cc4)no3)cc2)cc1
• InChI: InChI=1S/C38H31N5O5/c1-25-2-6-28(7-3-25)29-10-12-31(13-11-29)37-41-36(42-48-37)30-8-4-27(5-9-30)23-43(24-35(45)46)38(47)32-14-16-33(17-15-32)40-34(44)22-26-18-20-39-21-19-26/h2-21H,22-24H2,1H3,(H,40,44)(H,45,46)
• InChIKey: NHTXCWBFXIEIGA-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 138.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.70
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]acetic acid (CID 71111635) is 2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]acetic acid is Cc1ccc(-c2ccc(-c3nc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)Cc6ccncc6)cc5)cc4)no3)cc2)cc1.

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

The InChIKey is NHTXCWBFXIEIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N5O5/c1-25-2-6-28(7-3-25)29-10-12-31(13-11-29)37-41-36(42-48-37)30-8-4-27(5-9-30)23-43(24-35(45)46)38(47)32-14-16-33(17-15-32)40-34(44)22-26-18-20-39-21-19-26/h2-21H,22-24H2,1H3,(H,40,44)(H,45,46).

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

2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]acetic acid has a molecular weight of 637.70 g/mol, XLogP of 6.68, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-[4-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 71111635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).