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

C28H35F2N3O5 — CID 21042757

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

4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide (PubChem CID 21042757) has the molecular formula C28H35F2N3O5 and a molecular weight of 531.60 g/mol. Its IUPAC name is 4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
• PubChem CID: 21042757
• Molecular Formula: C28H35F2N3O5
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.25
• IUPAC Name: 4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CC(F)(F)CC1C(=O)NCCC(C)C
• InChI: InChI=1S/C28H35F2N3O5/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/h4-11,17,21-22,24,34-35H,12-16H2,1-3H3,(H,31,37)(H,32,36)
• InChIKey: QPPOJUODHSWERH-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide?

The IUPAC name of 4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide (CID 21042757) is 4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for 4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide is Cc1c(O)cccc1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CC(F)(F)CC1C(=O)NCCC(C)C.

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

The InChIKey is QPPOJUODHSWERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N3O5/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/h4-11,17,21-22,24,34-35H,12-16H2,1-3H3,(H,31,37)(H,32,36).

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

4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide has a molecular weight of 531.60 g/mol, XLogP of 2.80, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 21042757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).