(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide

C21H25N5O2 — CID 51923704

IUPAC(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
SMILESCC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)NCCc1nnc2ccccn12
InChIInChI=1S/C21H25N5O2/c1-15(2)20(23-19(27)14-16-8-4-3-5-9-16)21(28)22-12-11-18-25-24-17-10-6-7-13-26(17)18/h3-10,13,15,20H,11-12,14H2,1-2H3,(H,22,28)(H,23,27)/t20-/m1/s1
InChIKeyKENNHSIOISFQPC-HXUWFJFHSA-N
MW379.46 g/mol
LogP1.77
Rot. Bonds8

About (2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide

(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide (PubChem CID 51923704) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
PubChem CID51923704
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
SMILESCC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)NCCc1nnc2ccccn12
InChIInChI=1S/C21H25N5O2/c1-15(2)20(23-19(27)14-16-8-4-3-5-9-16)21(28)22-12-11-18-25-24-17-10-6-7-13-26(17)18/h3-10,13,15,20H,11-12,14H2,1-2H3,(H,22,28)(H,23,27)/t20-/m1/s1
InChIKeyKENNHSIOISFQPC-HXUWFJFHSA-N
XLogP1.77
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 23474335
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3-hydroxy-3-phenyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 110024419
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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
The IUPAC name of (2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide (CID 51923704) is (2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide.
What is the SMILES notation for (2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
The canonical SMILES for (2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide is CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)NCCc1nnc2ccccn12.
What is the InChIKey of (2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
The InChIKey is KENNHSIOISFQPC-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-15(2)20(23-19(27)14-16-8-4-3-5-9-16)21(28)22-12-11-18-25-24-17-10-6-7-13-26(17)18/h3-10,13,15,20H,11-12,14H2,1-2H3,(H,22,28)(H,23,27)/t20-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide has a molecular weight of 379.46 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide is sourced from PubChem (CID 51923704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).