(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

C18H24N4O2S — CID 134235935

IUPAC(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1ccc2nc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](N)C(C)C)sc2c1
InChIInChI=1S/C18H24N4O2S/c1-10(2)15(19)17(24)22-8-4-5-13(22)16(23)21-18-20-12-7-6-11(3)9-14(12)25-18/h6-7,9-10,13,15H,4-5,8,19H2,1-3H3,(H,20,21,23)/t13-,15+/m0/s1
InChIKeyFPHQCCUXAOJGDL-DZGCQCFKSA-N
MW360.48 g/mol
LogP2.52
Rot. Bonds4

About (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 134235935) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID134235935
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1ccc2nc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](N)C(C)C)sc2c1
InChIInChI=1S/C18H24N4O2S/c1-10(2)15(19)17(24)22-8-4-5-13(22)16(23)21-18-20-12-7-6-11(3)9-14(12)25-18/h6-7,9-10,13,15H,4-5,8,19H2,1-3H3,(H,20,21,23)/t13-,15+/m0/s1
InChIKeyFPHQCCUXAOJGDL-DZGCQCFKSA-N
XLogP2.52
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235936
(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235943
(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 134235951
(2R)-1-[2-(methylamino)acetyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 134235955
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 60527240
(2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
CID 134229072
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-quinolin-6-ylpyrrolidine-2-carboxamide
CID 44818087
(2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 25493284
N-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 55630197
N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
CID 5036879
3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 115581786
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 70044265

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (CID 134235935) is (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is Cc1ccc2nc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](N)C(C)C)sc2c1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is FPHQCCUXAOJGDL-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-10(2)15(19)17(24)22-8-4-5-13(22)16(23)21-18-20-12-7-6-11(3)9-14(12)25-18/h6-7,9-10,13,15H,4-5,8,19H2,1-3H3,(H,20,21,23)/t13-,15+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 360.48 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 134235935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).