4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C31H30N2O5 — CID 90847059

About 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 90847059) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
• PubChem CID: 90847059
• Molecular Formula: C31H30N2O5
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.22
• IUPAC Name: 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
• SMILES: Cc1ccc2nc(-c3cccc(C[C@H](O)C=C[C@H]4CCC(=O)N4CCc4ccc(C(=O)O)cc4)c3)oc2c1
• InChI: InChI=1S/C31H30N2O5/c1-20-5-13-27-28(17-20)38-30(32-27)24-4-2-3-22(18-24)19-26(34)12-10-25-11-14-29(35)33(25)16-15-21-6-8-23(9-7-21)31(36)37/h2-10,12-13,17-18,25-26,34H,11,14-16,19H2,1H3,(H,36,37)/t25-,26+/m0/s1
• InChIKey: VUCWIMLIIATULT-IZZNHLLZSA-N
• XLogP: 5.19
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 90847059) is 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is Cc1ccc2nc(-c3cccc(C[C@H](O)C=C[C@H]4CCC(=O)N4CCc4ccc(C(=O)O)cc4)c3)oc2c1.

What is the InChIKey of 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?

The InChIKey is VUCWIMLIIATULT-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-20-5-13-27-28(17-20)38-30(32-27)24-4-2-3-22(18-24)19-26(34)12-10-25-11-14-29(35)33(25)16-15-21-6-8-23(9-7-21)31(36)37/h2-10,12-13,17-18,25-26,34H,11,14-16,19H2,1H3,(H,36,37)/t25-,26+/m0/s1.

What are the key properties of 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?

4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 510.59 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 90847059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).