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

C30H27N3O4 — CID 52949696

IUPAC3-[2-[(2S)-1-[3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonyl]-1H-imidazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnc(C(=O)[C@@H]3CCCN3C(=O)CCc3ccc(-c4ccccc4)cc3)[nH]2)c1
InChIInChI=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
InChIKeyCDHKQOCMXHUUON-SANMLTNESA-N
MW493.56 g/mol
LogP5.25
Rot. Bonds8

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 Name3-[2-[(2S)-1-[3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonyl]-1H-imidazol-5-yl]benzoic acid
PubChem CID52949696
Molecular FormulaC30H27N3O4
Molecular Weight493.56 g/mol
Exact Mass493.20
IUPAC Name3-[2-[(2S)-1-[3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carbonyl]-1H-imidazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnc(C(=O)[C@@H]3CCCN3C(=O)CCc3ccc(-c4ccccc4)cc3)[nH]2)c1
InChIInChI=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
InChIKeyCDHKQOCMXHUUON-SANMLTNESA-N
XLogP5.25
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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).