4-[[(2R,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid

C30H28BrClFN3O3 — CID 59249391

About 4-[[(2R,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid

4-[[(2R,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 59249391) has the molecular formula C30H28BrClFN3O3 and a molecular weight of 612.93 g/mol. Its IUPAC name is 4-[[(2R,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
• PubChem CID: 59249391
• Molecular Formula: C30H28BrClFN3O3
• Molecular Weight: 612.93 g/mol
• Exact Mass: 611.10
• IUPAC Name: 4-[[(2R,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Br)c2)[C@@]1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C30H28BrClFN3O3/c1-29(2,3)15-24-30(16-34,22-12-9-20(32)14-23(22)33)25(18-5-4-6-19(31)13-18)26(36-24)27(37)35-21-10-7-17(8-11-21)28(38)39/h4-14,24-26,36H,15H2,1-3H3,(H,35,37)(H,38,39)/t24-,25-,26+,30-/m0/s1
• InChIKey: CHCGLHLROSTVQS-MMGVRFDJSA-N
• XLogP: 6.90
• TPSA: 102.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.93
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[(2R,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid (CID 59249391) is 4-[[(2R,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(2R,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[(2R,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid is CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Br)c2)[C@@]1(C#N)c1ccc(Cl)cc1F.

What is the InChIKey of 4-[[(2R,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid?

The InChIKey is CHCGLHLROSTVQS-MMGVRFDJSA-N. The full InChI is InChI=1S/C30H28BrClFN3O3/c1-29(2,3)15-24-30(16-34,22-12-9-20(32)14-23(22)33)25(18-5-4-6-19(31)13-18)26(36-24)27(37)35-21-10-7-17(8-11-21)28(38)39/h4-14,24-26,36H,15H2,1-3H3,(H,35,37)(H,38,39)/t24-,25-,26+,30-/m0/s1.

What are the key properties of 4-[[(2R,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid?

4-[[(2R,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 612.93 g/mol, XLogP of 6.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 59249391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).