(2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C29H36Cl2FN3O5 — CID 45138354

IUPAC(2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cc(Cl)ccc2OCCO)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C29H36Cl2FN3O5/c1-28(2,3)14-24-29(16-33,21-6-4-18(31)13-22(21)32)25(20-12-17(30)5-7-23(20)40-11-10-36)26(35-24)27(39)34-9-8-19(38)15-37/h4-7,12-13,19,24-26,35-38H,8-11,14-15H2,1-3H3,(H,34,39)/t19-,24-,25-,26+,29-/m0/s1
InChIKeyZDCAMTQITHLCAF-ZAHFCSJFSA-N
MW596.53 g/mol
LogP3.68
Rot. Bonds11

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

(2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 45138354) has the molecular formula C29H36Cl2FN3O5 and a molecular weight of 596.53 g/mol. Its IUPAC name is (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
PubChem CID45138354
Molecular FormulaC29H36Cl2FN3O5
Molecular Weight596.53 g/mol
Exact Mass595.20
IUPAC Name(2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cc(Cl)ccc2OCCO)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C29H36Cl2FN3O5/c1-28(2,3)14-24-29(16-33,21-6-4-18(31)13-22(21)32)25(20-12-17(30)5-7-23(20)40-11-10-36)26(35-24)27(39)34-9-8-19(38)15-37/h4-7,12-13,19,24-26,35-38H,8-11,14-15H2,1-3H3,(H,34,39)/t19-,24-,25-,26+,29-/m0/s1
InChIKeyZDCAMTQITHLCAF-ZAHFCSJFSA-N
XLogP3.68
TPSA134.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.53
LogP ≤ 53.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 45138354) is (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cc(Cl)ccc2OCCO)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is ZDCAMTQITHLCAF-ZAHFCSJFSA-N. The full InChI is InChI=1S/C29H36Cl2FN3O5/c1-28(2,3)14-24-29(16-33,21-6-4-18(31)13-22(21)32)25(20-12-17(30)5-7-23(20)40-11-10-36)26(35-24)27(39)34-9-8-19(38)15-37/h4-7,12-13,19,24-26,35-38H,8-11,14-15H2,1-3H3,(H,34,39)/t19-,24-,25-,26+,29-/m0/s1.
What are the key properties of (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
(2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 596.53 g/mol, XLogP of 3.68, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45138354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).