(2S)-2-amino-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenylpropanamide;(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide

C40H41N11O2S — CID 158157224

IUPAC(2S)-2-amino-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenylpropanamide;(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESCn1nc(-c2ccncc2)cc1NC(=O)[C@@H](N)Cc1ccccc1.Cn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCc1cscn1
InChIInChI=1S/C22H22N6OS.C18H19N5O/c1-28-21(12-19(27-28)17-7-9-23-10-8-17)26-22(29)20(11-16-5-3-2-4-6-16)24-13-18-14-30-15-25-18;1-23-17(12-16(22-23)14-7-9-20-10-8-14)21-18(24)15(19)11-13-5-3-2-4-6-13/h2-10,12,14-15,20,24H,11,13H2,1H3,(H,26,29);2-10,12,15H,11,19H2,1H3,(H,21,24)/t20-;15-/m00/s1
InChIKeyFVVLLEWTTFYMHV-FRTMYQPKSA-N
MW739.91 g/mol
LogP5.27
Rot. Bonds13

About (2S)-2-amino-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenylpropanamide;(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide

(2S)-2-amino-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenylpropanamide;(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide (PubChem CID 158157224) has the molecular formula C40H41N11O2S and a molecular weight of 739.91 g/mol. Its IUPAC name is (2S)-2-amino-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenylpropanamide;(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenylpropanamide;(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
PubChem CID158157224
Molecular FormulaC40H41N11O2S
Molecular Weight739.91 g/mol
Exact Mass739.32
IUPAC Name(2S)-2-amino-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenylpropanamide;(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESCn1nc(-c2ccncc2)cc1NC(=O)[C@@H](N)Cc1ccccc1.Cn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCc1cscn1
InChIInChI=1S/C22H22N6OS.C18H19N5O/c1-28-21(12-19(27-28)17-7-9-23-10-8-17)26-22(29)20(11-16-5-3-2-4-6-16)24-13-18-14-30-15-25-18;1-23-17(12-16(22-23)14-7-9-20-10-8-14)21-18(24)15(19)11-13-5-3-2-4-6-13/h2-10,12,14-15,20,24H,11,13H2,1H3,(H,26,29);2-10,12,15H,11,19H2,1H3,(H,21,24)/t20-;15-/m00/s1
InChIKeyFVVLLEWTTFYMHV-FRTMYQPKSA-N
XLogP5.27
TPSA170.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.91
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-amino-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenylpropanamide;(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenylpropanamide;(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The IUPAC name of (2S)-2-amino-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenylpropanamide;(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide (CID 158157224) is (2S)-2-amino-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenylpropanamide;(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenylpropanamide;(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The canonical SMILES for (2S)-2-amino-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenylpropanamide;(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide is Cn1nc(-c2ccncc2)cc1NC(=O)[C@@H](N)Cc1ccccc1.Cn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCc1cscn1.
What is the InChIKey of (2S)-2-amino-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenylpropanamide;(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The InChIKey is FVVLLEWTTFYMHV-FRTMYQPKSA-N. The full InChI is InChI=1S/C22H22N6OS.C18H19N5O/c1-28-21(12-19(27-28)17-7-9-23-10-8-17)26-22(29)20(11-16-5-3-2-4-6-16)24-13-18-14-30-15-25-18;1-23-17(12-16(22-23)14-7-9-20-10-8-14)21-18(24)15(19)11-13-5-3-2-4-6-13/h2-10,12,14-15,20,24H,11,13H2,1H3,(H,26,29);2-10,12,15H,11,19H2,1H3,(H,21,24)/t20-;15-/m00/s1.
What are the key properties of (2S)-2-amino-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenylpropanamide;(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide?
(2S)-2-amino-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenylpropanamide;(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide has a molecular weight of 739.91 g/mol, XLogP of 5.27, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenylpropanamide;(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide is sourced from PubChem (CID 158157224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).