(2R,3S,4R,5R)-4-(4-chloro-5-fluoro-2-formamidophenyl)-3-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methoxy-2-methylpropyl)pyrrolidine-2-carboxamide

C27H33Cl2F2N3O5 — CID 89059076

About (2R,3S,4R,5R)-4-(4-chloro-5-fluoro-2-formamidophenyl)-3-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methoxy-2-methylpropyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5R)-4-(4-chloro-5-fluoro-2-formamidophenyl)-3-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methoxy-2-methylpropyl)pyrrolidine-2-carboxamide (PubChem CID 89059076) has the molecular formula C27H33Cl2F2N3O5 and a molecular weight of 588.48 g/mol. Its IUPAC name is (2R,3S,4R,5R)-4-(4-chloro-5-fluoro-2-formamidophenyl)-3-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methoxy-2-methylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-4-(4-chloro-5-fluoro-2-formamidophenyl)-3-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methoxy-2-methylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 89059076
• Molecular Formula: C27H33Cl2F2N3O5
• Molecular Weight: 588.48 g/mol
• Exact Mass: 587.18
• IUPAC Name: (2R,3S,4R,5R)-4-(4-chloro-5-fluoro-2-formamidophenyl)-3-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methoxy-2-methylpropyl)pyrrolidine-2-carboxamide
• SMILES: COC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2ccc(F)c(Cl)c2)[C@@H]1c1cc(F)c(Cl)cc1NC=O
• InChI: InChI=1S/C27H33Cl2F2N3O5/c1-27(2,39-3)11-22-24(16-9-20(31)18(29)10-21(16)33-13-36)23(14-4-5-19(30)17(28)8-14)25(34-22)26(38)32-7-6-15(37)12-35/h4-5,8-10,13,15,22-25,34-35,37H,6-7,11-12H2,1-3H3,(H,32,38)(H,33,36)/t15-,22+,23+,24+,25+/m0/s1
• InChIKey: QWDVZENVJOXTNV-PKMPITMTSA-N
• XLogP: 3.72
• TPSA: 119.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.48
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-4-(4-chloro-5-fluoro-2-formamidophenyl)-3-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methoxy-2-methylpropyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5R)-4-(4-chloro-5-fluoro-2-formamidophenyl)-3-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methoxy-2-methylpropyl)pyrrolidine-2-carboxamide (CID 89059076) is (2R,3S,4R,5R)-4-(4-chloro-5-fluoro-2-formamidophenyl)-3-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methoxy-2-methylpropyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,5R)-4-(4-chloro-5-fluoro-2-formamidophenyl)-3-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methoxy-2-methylpropyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5R)-4-(4-chloro-5-fluoro-2-formamidophenyl)-3-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methoxy-2-methylpropyl)pyrrolidine-2-carboxamide is COC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2ccc(F)c(Cl)c2)[C@@H]1c1cc(F)c(Cl)cc1NC=O.

What is the InChIKey of (2R,3S,4R,5R)-4-(4-chloro-5-fluoro-2-formamidophenyl)-3-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methoxy-2-methylpropyl)pyrrolidine-2-carboxamide?

The InChIKey is QWDVZENVJOXTNV-PKMPITMTSA-N. The full InChI is InChI=1S/C27H33Cl2F2N3O5/c1-27(2,39-3)11-22-24(16-9-20(31)18(29)10-21(16)33-13-36)23(14-4-5-19(30)17(28)8-14)25(34-22)26(38)32-7-6-15(37)12-35/h4-5,8-10,13,15,22-25,34-35,37H,6-7,11-12H2,1-3H3,(H,32,38)(H,33,36)/t15-,22+,23+,24+,25+/m0/s1.

What are the key properties of (2R,3S,4R,5R)-4-(4-chloro-5-fluoro-2-formamidophenyl)-3-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methoxy-2-methylpropyl)pyrrolidine-2-carboxamide?

(2R,3S,4R,5R)-4-(4-chloro-5-fluoro-2-formamidophenyl)-3-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methoxy-2-methylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 588.48 g/mol, XLogP of 3.72, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-4-(4-chloro-5-fluoro-2-formamidophenyl)-3-(3-chloro-4-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2-methoxy-2-methylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 89059076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).