(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C26H31F4N3O3 — CID 174309024

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 174309024) has the molecular formula C26H31F4N3O3 and a molecular weight of 509.54 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 174309024
• Molecular Formula: C26H31F4N3O3
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.23
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2c(F)c(F)cc(F)c2F)cc1)C(C)(C)C
• InChI: InChI=1S/C26H31F4N3O3/c1-13(14-6-8-15(9-7-14)20-21(29)17(27)11-18(28)22(20)30)32-24(35)19-10-16(34)12-33(19)25(36)23(31-5)26(2,3)4/h6-9,11,13,16,19,23,31,34H,10,12H2,1-5H3,(H,32,35)/t13-,16+,19-,23+/m0/s1
• InChIKey: SAKFEVCPRINYOW-SWNZKLHASA-N
• XLogP: 3.68
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 174309024) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2c(F)c(F)cc(F)c2F)cc1)C(C)(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is SAKFEVCPRINYOW-SWNZKLHASA-N. The full InChI is InChI=1S/C26H31F4N3O3/c1-13(14-6-8-15(9-7-14)20-21(29)17(27)11-18(28)22(20)30)32-24(35)19-10-16(34)12-33(19)25(36)23(31-5)26(2,3)4/h6-9,11,13,16,19,23,31,34H,10,12H2,1-5H3,(H,32,35)/t13-,16+,19-,23+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 509.54 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174309024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).