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

C28H35F2N3O5 — CID 58682387

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

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide (PubChem CID 58682387) has the molecular formula C28H35F2N3O5 and a molecular weight of 531.60 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
• PubChem CID: 58682387
• Molecular Formula: C28H35F2N3O5
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.25
• IUPAC Name: (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=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)/t21-,22-,24-/m0/s1
• InChIKey: QPPOJUODHSWERH-FIXSFTCYSA-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 (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide (CID 58682387) is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is QPPOJUODHSWERH-FIXSFTCYSA-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)/t21-,22-,24-/m0/s1.

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

(2S)-4,4-difluoro-1-[(2S,3S)-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 (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58682387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).