(2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C26H34N2O2 — CID 166535304

IUPAC(2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccccc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C26H34N2O2/c1-18-9-6-7-10-22(18)21-14-12-20(13-15-21)19(2)27-25(30)23-11-8-16-28(23)24(29)17-26(3,4)5/h6-7,9-10,12-15,19,23H,8,11,16-17H2,1-5H3,(H,27,30)/t19-,23-/m0/s1
InChIKeyNGMZBLBJOOLDMB-CVDCTZTESA-N
MW406.57 g/mol
LogP5.27
Rot. Bonds5

About (2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166535304) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is (2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID166535304
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name(2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccccc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C26H34N2O2/c1-18-9-6-7-10-22(18)21-14-12-20(13-15-21)19(2)27-25(30)23-11-8-16-28(23)24(29)17-26(3,4)5/h6-7,9-10,12-15,19,23H,8,11,16-17H2,1-5H3,(H,27,30)/t19-,23-/m0/s1
InChIKeyNGMZBLBJOOLDMB-CVDCTZTESA-N
XLogP5.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]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

Related Compounds

N-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 170955551
(2S)-1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535505
N-[1-[4-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;ethane
CID 170956221
1-(3,3-dimethylbutanoyl)-N-phenylpyrrolidine-2-carboxamide
CID 134005373
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535247
N-[1-(4-bromophenyl)ethyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 55606366
(2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane
CID 176681444
(2S)-1-[2-(2-oxopiperidin-1-yl)acetyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 142159186
N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177028979
N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;3,3-dimethylbutanal
CID 166535542
(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
CID 167239116
phenyl (2R)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126004394

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166535304) is (2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ccccc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CC(C)(C)C)cc1.
What is the InChIKey of (2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is NGMZBLBJOOLDMB-CVDCTZTESA-N. The full InChI is InChI=1S/C26H34N2O2/c1-18-9-6-7-10-22(18)21-14-12-20(13-15-21)19(2)27-25(30)23-11-8-16-28(23)24(29)17-26(3,4)5/h6-7,9-10,12-15,19,23H,8,11,16-17H2,1-5H3,(H,27,30)/t19-,23-/m0/s1.
What are the key properties of (2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 406.57 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166535304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).