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

C32H33Cl2F2N3O3 — CID 45138198

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methyl-2-phenylpropyl)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-methyl-2-phenylpropyl)pyrrolidine-2-carboxamide (PubChem CID 45138198) has the molecular formula C32H33Cl2F2N3O3 and a molecular weight of 616.54 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-methyl-2-phenylpropyl)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-methyl-2-phenylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 45138198
• Molecular Formula: C32H33Cl2F2N3O3
• Molecular Weight: 616.54 g/mol
• Exact Mass: 615.19
• 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-methyl-2-phenylpropyl)pyrrolidine-2-carboxamide
• SMILES: CC(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)c1ccccc1
• InChI: InChI=1S/C32H33Cl2F2N3O3/c1-31(2,19-7-4-3-5-8-19)16-26-32(18-37,23-12-11-20(33)15-25(23)35)27(22-9-6-10-24(34)28(22)36)29(39-26)30(42)38-14-13-21(41)17-40/h3-12,15,21,26-27,29,39-41H,13-14,16-17H2,1-2H3,(H,38,42)/t21-,26-,27-,29+,32-/m0/s1
• InChIKey: NSOCBEABORTGPY-KWHSIWMFSA-N
• XLogP: 5.38
• TPSA: 105.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.54
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-methyl-2-phenylpropyl)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-methyl-2-phenylpropyl)pyrrolidine-2-carboxamide (CID 45138198) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methyl-2-phenylpropyl)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-methyl-2-phenylpropyl)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-methyl-2-phenylpropyl)pyrrolidine-2-carboxamide is CC(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)c1ccccc1.

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-methyl-2-phenylpropyl)pyrrolidine-2-carboxamide?

The InChIKey is NSOCBEABORTGPY-KWHSIWMFSA-N. The full InChI is InChI=1S/C32H33Cl2F2N3O3/c1-31(2,19-7-4-3-5-8-19)16-26-32(18-37,23-12-11-20(33)15-25(23)35)27(22-9-6-10-24(34)28(22)36)29(39-26)30(42)38-14-13-21(41)17-40/h3-12,15,21,26-27,29,39-41H,13-14,16-17H2,1-2H3,(H,38,42)/t21-,26-,27-,29+,32-/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-methyl-2-phenylpropyl)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-methyl-2-phenylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 616.54 g/mol, XLogP of 5.38, 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-methyl-2-phenylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45138198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).