(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbut-3-enyl)pyrrolidine-2-carboxamide

C28H31Cl2F2N3O3 — CID 45138056

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbut-3-enyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbut-3-enyl)pyrrolidine-2-carboxamide (PubChem CID 45138056) has the molecular formula C28H31Cl2F2N3O3 and a molecular weight of 566.48 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbut-3-enyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbut-3-enyl)pyrrolidine-2-carboxamide
• PubChem CID: 45138056
• Molecular Formula: C28H31Cl2F2N3O3
• Molecular Weight: 566.48 g/mol
• Exact Mass: 565.17
• IUPAC Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbut-3-enyl)pyrrolidine-2-carboxamide
• SMILES: C=CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C28H31Cl2F2N3O3/c1-4-27(2,3)13-22-28(15-33,19-9-8-16(29)12-21(19)31)23(18-6-5-7-20(30)24(18)32)25(35-22)26(38)34-11-10-17(37)14-36/h4-9,12,17,22-23,25,35-37H,1,10-11,13-14H2,2-3H3,(H,34,38)/t17-,22-,23-,25+,28-/m0/s1
• InChIKey: IMLJOBOLPFZBJU-BNTMEESMSA-N
• XLogP: 4.62
• TPSA: 105.38 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	566.48
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbut-3-enyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbut-3-enyl)pyrrolidine-2-carboxamide (CID 45138056) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbut-3-enyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbut-3-enyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbut-3-enyl)pyrrolidine-2-carboxamide is C=CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.

What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbut-3-enyl)pyrrolidine-2-carboxamide?

The InChIKey is IMLJOBOLPFZBJU-BNTMEESMSA-N. The full InChI is InChI=1S/C28H31Cl2F2N3O3/c1-4-27(2,3)13-22-28(15-33,19-9-8-16(29)12-21(19)31)23(18-6-5-7-20(30)24(18)32)25(35-22)26(38)34-11-10-17(37)14-36/h4-9,12,17,22-23,25,35-37H,1,10-11,13-14H2,2-3H3,(H,34,38)/t17-,22-,23-,25+,28-/m0/s1.

What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbut-3-enyl)pyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbut-3-enyl)pyrrolidine-2-carboxamide has a molecular weight of 566.48 g/mol, XLogP of 4.62, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylbut-3-enyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45138056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).