4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide

C28H33F2N3O5 — CID 149403984

About 4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide

4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide (PubChem CID 149403984) has the molecular formula C28H33F2N3O5 and a molecular weight of 529.58 g/mol. Its IUPAC name is 4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide
• PubChem CID: 149403984
• Molecular Formula: C28H33F2N3O5
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.24
• IUPAC Name: 4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)=CCNC(=O)C1CC(F)(F)CN1C(=O)[C@@H](O)C(Cc1ccccc1)NC(=O)c1cccc(O)c1C
• InChI: InChI=1S/C28H33F2N3O5/c1-17(2)12-13-31-26(37)22-15-28(29,30)16-33(22)27(38)24(35)21(14-19-8-5-4-6-9-19)32-25(36)20-10-7-11-23(34)18(20)3/h4-12,21-22,24,34-35H,13-16H2,1-3H3,(H,31,37)(H,32,36)/t21?,22?,24-/m0/s1
• InChIKey: YPXVFVIKKXIBHU-IWAAJCSBSA-N
• XLogP: 2.72
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
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 4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide?

The IUPAC name of 4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide (CID 149403984) is 4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide is CC(C)=CCNC(=O)C1CC(F)(F)CN1C(=O)[C@@H](O)C(Cc1ccccc1)NC(=O)c1cccc(O)c1C.

What is the InChIKey of 4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide?

The InChIKey is YPXVFVIKKXIBHU-IWAAJCSBSA-N. The full InChI is InChI=1S/C28H33F2N3O5/c1-17(2)12-13-31-26(37)22-15-28(29,30)16-33(22)27(38)24(35)21(14-19-8-5-4-6-9-19)32-25(36)20-10-7-11-23(34)18(20)3/h4-12,21-22,24,34-35H,13-16H2,1-3H3,(H,31,37)(H,32,36)/t21?,22?,24-/m0/s1.

What are the key properties of 4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide?

4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide has a molecular weight of 529.58 g/mol, XLogP of 2.72, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 149403984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).