1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C21H28N4O2S — CID 142597208

IUPAC1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(N)C(=O)N1CCCC1C(=O)NCc1ccc(-c2cncs2)cc1
InChIInChI=1S/C21H28N4O2S/c1-21(2,3)18(22)20(27)25-10-4-5-16(25)19(26)24-11-14-6-8-15(9-7-14)17-12-23-13-28-17/h6-9,12-13,16,18H,4-5,10-11,22H2,1-3H3,(H,24,26)
InChIKeyDFPIQQUNUHSTAS-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.79
Rot. Bonds5

About 1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 142597208) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID142597208
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(N)C(=O)N1CCCC1C(=O)NCc1ccc(-c2cncs2)cc1
InChIInChI=1S/C21H28N4O2S/c1-21(2,3)18(22)20(27)25-10-4-5-16(25)19(26)24-11-14-6-8-15(9-7-14)17-12-23-13-28-17/h6-9,12-13,16,18H,4-5,10-11,22H2,1-3H3,(H,24,26)
InChIKeyDFPIQQUNUHSTAS-UHFFFAOYSA-N
XLogP2.79
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 142390530
1-(2-amino-3,3-dimethylbutanoyl)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide
CID 170613098
1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142365638
1-(2-amino-3,3-dimethylbutanoyl)-N-[[5-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]methyl]pyrrolidine-2-carboxamide
CID 163401437
1-(2,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 176987930
1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142385872
(2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium
CID 170703865
tert-butyl N-[1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123579625
(2S)-1-(2-cyclopentylpropanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146358234
1-[2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167523928
tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 70098255
1-(2-aminoacetyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 177181720

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 142597208) is 1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)(C)C(N)C(=O)N1CCCC1C(=O)NCc1ccc(-c2cncs2)cc1.
What is the InChIKey of 1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DFPIQQUNUHSTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-21(2,3)18(22)20(27)25-10-4-5-16(25)19(26)24-11-14-6-8-15(9-7-14)17-12-23-13-28-17/h6-9,12-13,16,18H,4-5,10-11,22H2,1-3H3,(H,24,26).
What are the key properties of 1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142597208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).