(2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(5-hydroxypentanoyl)-5-methylpyrrolidine-3-carbonitrile

C28H34Cl2N2O2 — CID 158554187

IUPAC(2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(5-hydroxypentanoyl)-5-methylpyrrolidine-3-carbonitrile
SMILESCC(C)(C)C[C@@H]1N[C@@](C)(C(=O)CCCCO)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C28H34Cl2N2O2/c1-26(2,3)17-23-28(18-31,20-11-13-21(29)14-12-20)25(19-8-7-9-22(30)16-19)27(4,32-23)24(34)10-5-6-15-33/h7-9,11-14,16,23,25,32-33H,5-6,10,15,17H2,1-4H3/t23-,25-,27-,28-/m0/s1
InChIKeyHQBRLAOGCUWNIA-QSLMFXOGSA-N
MW501.50 g/mol
LogP6.44
Rot. Bonds8

About (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(5-hydroxypentanoyl)-5-methylpyrrolidine-3-carbonitrile

(2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(5-hydroxypentanoyl)-5-methylpyrrolidine-3-carbonitrile (PubChem CID 158554187) has the molecular formula C28H34Cl2N2O2 and a molecular weight of 501.50 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(5-hydroxypentanoyl)-5-methylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(5-hydroxypentanoyl)-5-methylpyrrolidine-3-carbonitrile
PubChem CID158554187
Molecular FormulaC28H34Cl2N2O2
Molecular Weight501.50 g/mol
Exact Mass500.20
IUPAC Name(2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(5-hydroxypentanoyl)-5-methylpyrrolidine-3-carbonitrile
SMILESCC(C)(C)C[C@@H]1N[C@@](C)(C(=O)CCCCO)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C28H34Cl2N2O2/c1-26(2,3)17-23-28(18-31,20-11-13-21(29)14-12-20)25(19-8-7-9-22(30)16-19)27(4,32-23)24(34)10-5-6-15-33/h7-9,11-14,16,23,25,32-33H,5-6,10,15,17H2,1-4H3/t23-,25-,27-,28-/m0/s1
InChIKeyHQBRLAOGCUWNIA-QSLMFXOGSA-N
XLogP6.44
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile
CID 57410954
(3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 129059326
(2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(5-hydroxypentanoyl)-2-(2-methylpropyl)pyrrolidine-3-carbonitrile
CID 149414102
tert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 175916101
[(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(3-aminopropyl)carbamate
CID 70941698
5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 67296811
tert-butyl 5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 67296939
(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-(3,3-dimethylbutyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249291
(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide
CID 67297214
(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 67296819
(2S)-4-[(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoic acid
CID 161425179
3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-ethylbutyl)pyrrolidine-2-carboxamide
CID 75096185

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(5-hydroxypentanoyl)-5-methylpyrrolidine-3-carbonitrile?
The IUPAC name of (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(5-hydroxypentanoyl)-5-methylpyrrolidine-3-carbonitrile (CID 158554187) is (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(5-hydroxypentanoyl)-5-methylpyrrolidine-3-carbonitrile.
What is the SMILES notation for (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(5-hydroxypentanoyl)-5-methylpyrrolidine-3-carbonitrile?
The canonical SMILES for (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(5-hydroxypentanoyl)-5-methylpyrrolidine-3-carbonitrile is CC(C)(C)C[C@@H]1N[C@@](C)(C(=O)CCCCO)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1.
What is the InChIKey of (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(5-hydroxypentanoyl)-5-methylpyrrolidine-3-carbonitrile?
The InChIKey is HQBRLAOGCUWNIA-QSLMFXOGSA-N. The full InChI is InChI=1S/C28H34Cl2N2O2/c1-26(2,3)17-23-28(18-31,20-11-13-21(29)14-12-20)25(19-8-7-9-22(30)16-19)27(4,32-23)24(34)10-5-6-15-33/h7-9,11-14,16,23,25,32-33H,5-6,10,15,17H2,1-4H3/t23-,25-,27-,28-/m0/s1.
What are the key properties of (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(5-hydroxypentanoyl)-5-methylpyrrolidine-3-carbonitrile?
(2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(5-hydroxypentanoyl)-5-methylpyrrolidine-3-carbonitrile has a molecular weight of 501.50 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(5-hydroxypentanoyl)-5-methylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 158554187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).