(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide

C27H33Cl2N3OS — CID 67297214

IUPAC(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide
SMILESCSCCCNC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C27H33Cl2N3OS/c1-26(2,3)16-22-27(17-30,19-9-11-20(28)12-10-19)23(18-7-5-8-21(29)15-18)24(32-22)25(33)31-13-6-14-34-4/h5,7-12,15,22-24,32H,6,13-14,16H2,1-4H3,(H,31,33)/t22-,23-,24+,27-/m0/s1
InChIKeyMKVKPRIBHGODHJ-LUFNOOMBSA-N
MW518.55 g/mol
LogP6.18
Rot. Bonds8

About (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide

(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide (PubChem CID 67297214) has the molecular formula C27H33Cl2N3OS and a molecular weight of 518.55 g/mol. Its IUPAC name is (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide
PubChem CID67297214
Molecular FormulaC27H33Cl2N3OS
Molecular Weight518.55 g/mol
Exact Mass517.17
IUPAC Name(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide
SMILESCSCCCNC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C27H33Cl2N3OS/c1-26(2,3)16-22-27(17-30,19-9-11-20(28)12-10-19)23(18-7-5-8-21(29)15-18)24(32-22)25(33)31-13-6-14-34-4/h5,7-12,15,22-24,32H,6,13-14,16H2,1-4H3,(H,31,33)/t22-,23-,24+,27-/m0/s1
InChIKeyMKVKPRIBHGODHJ-LUFNOOMBSA-N
XLogP6.18
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.55
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide (CID 67297214) is (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide is CSCCCNC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is MKVKPRIBHGODHJ-LUFNOOMBSA-N. The full InChI is InChI=1S/C27H33Cl2N3OS/c1-26(2,3)16-22-27(17-30,19-9-11-20(28)12-10-19)23(18-7-5-8-21(29)15-18)24(32-22)25(33)31-13-6-14-34-4/h5,7-12,15,22-24,32H,6,13-14,16H2,1-4H3,(H,31,33)/t22-,23-,24+,27-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide?
(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 518.55 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 67297214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).