4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-pyridin-4-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid

C32H30F4N4O6 — CID 507671

About 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-pyridin-4-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid

4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-pyridin-4-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid (PubChem CID 507671) has the molecular formula C32H30F4N4O6 and a molecular weight of 642.61 g/mol. Its IUPAC name is 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-pyridin-4-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-pyridin-4-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
• PubChem CID: 507671
• Molecular Formula: C32H30F4N4O6
• Molecular Weight: 642.61 g/mol
• Exact Mass: 642.21
• IUPAC Name: 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-pyridin-4-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
• SMILES: O=C(Cc1ccncc1)C(=O)N1C[C@H](c2ccccc2)CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
• InChI: InChI=1S/C32H30F4N4O6/c33-23-13-20(32(45)46)14-24(34)22(23)8-11-38-29(42)25(16-28(35)36)39-30(43)26-15-21(19-4-2-1-3-5-19)17-40(26)31(44)27(41)12-18-6-9-37-10-7-18/h1-7,9-10,13-14,21,25-26,28H,8,11-12,15-17H2,(H,38,42)(H,39,43)(H,45,46)/t21-,25+,26?/m1/s1
• InChIKey: JMRBCKCCEPZMEB-YUHGSZGMSA-N
• XLogP: 3.05
• TPSA: 145.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.61
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-pyridin-4-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid?

The IUPAC name of 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-pyridin-4-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid (CID 507671) is 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-pyridin-4-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid.

What is the SMILES notation for 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-pyridin-4-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid?

The canonical SMILES for 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-pyridin-4-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid is O=C(Cc1ccncc1)C(=O)N1C[C@H](c2ccccc2)CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F.

What is the InChIKey of 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-pyridin-4-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid?

The InChIKey is JMRBCKCCEPZMEB-YUHGSZGMSA-N. The full InChI is InChI=1S/C32H30F4N4O6/c33-23-13-20(32(45)46)14-24(34)22(23)8-11-38-29(42)25(16-28(35)36)39-30(43)26-15-21(19-4-2-1-3-5-19)17-40(26)31(44)27(41)12-18-6-9-37-10-7-18/h1-7,9-10,13-14,21,25-26,28H,8,11-12,15-17H2,(H,38,42)(H,39,43)(H,45,46)/t21-,25+,26?/m1/s1.

What are the key properties of 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-pyridin-4-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid?

4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-pyridin-4-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid has a molecular weight of 642.61 g/mol, XLogP of 3.05, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-pyridin-4-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 507671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).