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

C20H28N6O2S — CID 163401437

IUPAC1-(2-amino-3,3-dimethylbutanoyl)-N-[[5-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1cnc(CNC(=O)C2CCCN2C(=O)C(N)C(C)(C)C)nc1
InChIInChI=1S/C20H28N6O2S/c1-12-16(29-11-25-12)13-8-22-15(23-9-13)10-24-18(27)14-6-5-7-26(14)19(28)17(21)20(2,3)4/h8-9,11,14,17H,5-7,10,21H2,1-4H3,(H,24,27)
InChIKeyJRWGIKRJVXBKSD-UHFFFAOYSA-N
MW416.55 g/mol
LogP1.89
Rot. Bonds5

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

1-(2-amino-3,3-dimethylbutanoyl)-N-[[5-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 163401437) has the molecular formula C20H28N6O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-(2-amino-3,3-dimethylbutanoyl)-N-[[5-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-3,3-dimethylbutanoyl)-N-[[5-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID163401437
Molecular FormulaC20H28N6O2S
Molecular Weight416.55 g/mol
Exact Mass416.20
IUPAC Name1-(2-amino-3,3-dimethylbutanoyl)-N-[[5-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1cnc(CNC(=O)C2CCCN2C(=O)C(N)C(C)(C)C)nc1
InChIInChI=1S/C20H28N6O2S/c1-12-16(29-11-25-12)13-8-22-15(23-9-13)10-24-18(27)14-6-5-7-26(14)19(28)17(21)20(2,3)4/h8-9,11,14,17H,5-7,10,21H2,1-4H3,(H,24,27)
InChIKeyJRWGIKRJVXBKSD-UHFFFAOYSA-N
XLogP1.89
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166996489
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535598
1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142597208
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-aminoacetyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 177181720
(2R,4S)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 135157029
(4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166068517

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)-N-[[5-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)-N-[[5-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]methyl]pyrrolidine-2-carboxamide (CID 163401437) is 1-(2-amino-3,3-dimethylbutanoyl)-N-[[5-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-3,3-dimethylbutanoyl)-N-[[5-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-3,3-dimethylbutanoyl)-N-[[5-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1cnc(CNC(=O)C2CCCN2C(=O)C(N)C(C)(C)C)nc1.
What is the InChIKey of 1-(2-amino-3,3-dimethylbutanoyl)-N-[[5-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is JRWGIKRJVXBKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2S/c1-12-16(29-11-25-12)13-8-22-15(23-9-13)10-24-18(27)14-6-5-7-26(14)19(28)17(21)20(2,3)4/h8-9,11,14,17H,5-7,10,21H2,1-4H3,(H,24,27).
What are the key properties of 1-(2-amino-3,3-dimethylbutanoyl)-N-[[5-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]methyl]pyrrolidine-2-carboxamide?
1-(2-amino-3,3-dimethylbutanoyl)-N-[[5-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,3-dimethylbutanoyl)-N-[[5-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163401437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).