(2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[2-(tetrazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C21H28F3N7O2 — CID 58760150

IUPAC(2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[2-(tetrazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cc(C(F)(F)F)ccc1-n1ncnn1
InChIInChI=1S/C21H28F3N7O2/c1-20(2,3)10-15(25)19(33)30-8-4-5-17(30)18(32)26-11-13-9-14(21(22,23)24)6-7-16(13)31-28-12-27-29-31/h6-7,9,12,15,17H,4-5,8,10-11,25H2,1-3H3,(H,26,32)/t15-,17+/m1/s1
InChIKeyVBQIKKQTZYPEJO-WBVHZDCISA-N
MW467.50 g/mol
LogP2.05
Rot. Bonds6

About (2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[2-(tetrazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[2-(tetrazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 58760150) has the molecular formula C21H28F3N7O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[2-(tetrazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[2-(tetrazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID58760150
Molecular FormulaC21H28F3N7O2
Molecular Weight467.50 g/mol
Exact Mass467.23
IUPAC Name(2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[2-(tetrazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cc(C(F)(F)F)ccc1-n1ncnn1
InChIInChI=1S/C21H28F3N7O2/c1-20(2,3)10-15(25)19(33)30-8-4-5-17(30)18(32)26-11-13-9-14(21(22,23)24)6-7-16(13)31-28-12-27-29-31/h6-7,9,12,15,17H,4-5,8,10-11,25H2,1-3H3,(H,26,32)/t15-,17+/m1/s1
InChIKeyVBQIKKQTZYPEJO-WBVHZDCISA-N
XLogP2.05
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[2-(tetrazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]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

(2S)-1-(2-methylpropanoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 94592974
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
CID 86763949
(2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 70115634
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 162614759
(3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide
CID 58017518
(2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide
CID 97193200
1-(2-methylpropanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 156794409
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 111912176
2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid
CID 118482736

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[2-(tetrazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[2-(tetrazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 58760150) is (2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[2-(tetrazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[2-(tetrazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[2-(tetrazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cc(C(F)(F)F)ccc1-n1ncnn1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[2-(tetrazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is VBQIKKQTZYPEJO-WBVHZDCISA-N. The full InChI is InChI=1S/C21H28F3N7O2/c1-20(2,3)10-15(25)19(33)30-8-4-5-17(30)18(32)26-11-13-9-14(21(22,23)24)6-7-16(13)31-28-12-27-29-31/h6-7,9,12,15,17H,4-5,8,10-11,25H2,1-3H3,(H,26,32)/t15-,17+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[2-(tetrazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[2-(tetrazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 467.50 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[2-(tetrazol-2-yl)-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58760150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).