N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(2-ethylbenzoyl)-2,5-dihydropyrrole-2-carboxamide

C36H35N5O5 — CID 76815435

About N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(2-ethylbenzoyl)-2,5-dihydropyrrole-2-carboxamide

N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(2-ethylbenzoyl)-2,5-dihydropyrrole-2-carboxamide (PubChem CID 76815435) has the molecular formula C36H35N5O5 and a molecular weight of 617.71 g/mol. Its IUPAC name is N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(2-ethylbenzoyl)-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(2-ethylbenzoyl)-2,5-dihydropyrrole-2-carboxamide
• PubChem CID: 76815435
• Molecular Formula: C36H35N5O5
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.26
• IUPAC Name: N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(2-ethylbenzoyl)-2,5-dihydropyrrole-2-carboxamide
• SMILES: CCc1ccccc1C(=O)N1CC=CC1C(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)C4CCCN4C(C)=O)cc3)o2)cc1
• InChI: InChI=1S/C36H35N5O5/c1-3-24-8-4-5-9-29(24)36(45)41-21-7-11-31(41)34(44)39-28-18-14-26(15-19-28)35-37-22-32(46-35)25-12-16-27(17-13-25)38-33(43)30-10-6-20-40(30)23(2)42/h4-5,7-9,11-19,22,30-31H,3,6,10,20-21H2,1-2H3,(H,38,43)(H,39,44)
• InChIKey: PLZXLRAPILZZPD-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 124.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(2-ethylbenzoyl)-2,5-dihydropyrrole-2-carboxamide?

The IUPAC name of N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(2-ethylbenzoyl)-2,5-dihydropyrrole-2-carboxamide (CID 76815435) is N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(2-ethylbenzoyl)-2,5-dihydropyrrole-2-carboxamide.

What is the SMILES notation for N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(2-ethylbenzoyl)-2,5-dihydropyrrole-2-carboxamide?

The canonical SMILES for N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(2-ethylbenzoyl)-2,5-dihydropyrrole-2-carboxamide is CCc1ccccc1C(=O)N1CC=CC1C(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)C4CCCN4C(C)=O)cc3)o2)cc1.

What is the InChIKey of N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(2-ethylbenzoyl)-2,5-dihydropyrrole-2-carboxamide?

The InChIKey is PLZXLRAPILZZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O5/c1-3-24-8-4-5-9-29(24)36(45)41-21-7-11-31(41)34(44)39-28-18-14-26(15-19-28)35-37-22-32(46-35)25-12-16-27(17-13-25)38-33(43)30-10-6-20-40(30)23(2)42/h4-5,7-9,11-19,22,30-31H,3,6,10,20-21H2,1-2H3,(H,38,43)(H,39,44).

What are the key properties of N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(2-ethylbenzoyl)-2,5-dihydropyrrole-2-carboxamide?

N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(2-ethylbenzoyl)-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 617.71 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(2-ethylbenzoyl)-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 76815435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).