3-[2-[(2S)-1-[3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonyl]-1H-imidazol-5-yl]benzoic acid

C30H27N3O4 — CID 52949696

About 3-[2-[(2S)-1-[3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonyl]-1H-imidazol-5-yl]benzoic acid

3-[2-[(2S)-1-[3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonyl]-1H-imidazol-5-yl]benzoic acid (PubChem CID 52949696) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is 3-[2-[(2S)-1-[3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonyl]-1H-imidazol-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2S)-1-[3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonyl]-1H-imidazol-5-yl]benzoic acid
• PubChem CID: 52949696
• Molecular Formula: C30H27N3O4
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.20
• IUPAC Name: 3-[2-[(2S)-1-[3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonyl]-1H-imidazol-5-yl]benzoic acid
• SMILES: O=C(O)c1cccc(-c2cnc(C(=O)[C@@H]3CCCN3C(=O)CCc3ccc(-c4ccccc4)cc3)[nH]2)c1
• InChI: InChI=1S/C30H27N3O4/c34-27(16-13-20-11-14-22(15-12-20)21-6-2-1-3-7-21)33-17-5-10-26(33)28(35)29-31-19-25(32-29)23-8-4-9-24(18-23)30(36)37/h1-4,6-9,11-12,14-15,18-19,26H,5,10,13,16-17H2,(H,31,32)(H,36,37)/t26-/m0/s1
• InChIKey: CDHKQOCMXHUUON-SANMLTNESA-N
• XLogP: 5.25
• TPSA: 103.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-1-[3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonyl]-1H-imidazol-5-yl]benzoic acid?

The IUPAC name of 3-[2-[(2S)-1-[3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonyl]-1H-imidazol-5-yl]benzoic acid (CID 52949696) is 3-[2-[(2S)-1-[3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonyl]-1H-imidazol-5-yl]benzoic acid.

What is the SMILES notation for 3-[2-[(2S)-1-[3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonyl]-1H-imidazol-5-yl]benzoic acid?

The canonical SMILES for 3-[2-[(2S)-1-[3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonyl]-1H-imidazol-5-yl]benzoic acid is O=C(O)c1cccc(-c2cnc(C(=O)[C@@H]3CCCN3C(=O)CCc3ccc(-c4ccccc4)cc3)[nH]2)c1.

What is the InChIKey of 3-[2-[(2S)-1-[3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonyl]-1H-imidazol-5-yl]benzoic acid?

The InChIKey is CDHKQOCMXHUUON-SANMLTNESA-N. The full InChI is InChI=1S/C30H27N3O4/c34-27(16-13-20-11-14-22(15-12-20)21-6-2-1-3-7-21)33-17-5-10-26(33)28(35)29-31-19-25(32-29)23-8-4-9-24(18-23)30(36)37/h1-4,6-9,11-12,14-15,18-19,26H,5,10,13,16-17H2,(H,31,32)(H,36,37)/t26-/m0/s1.

What are the key properties of 3-[2-[(2S)-1-[3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonyl]-1H-imidazol-5-yl]benzoic acid?

3-[2-[(2S)-1-[3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonyl]-1H-imidazol-5-yl]benzoic acid has a molecular weight of 493.56 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S)-1-[3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonyl]-1H-imidazol-5-yl]benzoic acid is sourced from PubChem (CID 52949696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).