2-amino-N-[(1S)-1-[5-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-[(2-phenylphenyl)methoxy]ethyl]-2-methylpropanamide;methane

C27H33N5O3 — CID 161402236

About 2-amino-N-[(1S)-1-[5-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-[(2-phenylphenyl)methoxy]ethyl]-2-methylpropanamide;methane

2-amino-N-[(1S)-1-[5-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-[(2-phenylphenyl)methoxy]ethyl]-2-methylpropanamide;methane (PubChem CID 161402236) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[5-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-[(2-phenylphenyl)methoxy]ethyl]-2-methylpropanamide;methane.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[5-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-[(2-phenylphenyl)methoxy]ethyl]-2-methylpropanamide;methane
• PubChem CID: 161402236
• Molecular Formula: C27H33N5O3
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.26
• IUPAC Name: 2-amino-N-[(1S)-1-[5-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-[(2-phenylphenyl)methoxy]ethyl]-2-methylpropanamide;methane
• SMILES: C.CC(C)(N)C(=O)N[C@H](COCc1ccccc1-c1ccccc1)c1nnc2cccc(CO)n12
• InChI: InChI=1S/C26H29N5O3.CH4/c1-26(2,27)25(33)28-22(24-30-29-23-14-8-12-20(15-32)31(23)24)17-34-16-19-11-6-7-13-21(19)18-9-4-3-5-10-18;/h3-14,22,32H,15-17,27H2,1-2H3,(H,28,33);1H4/t22-;/m1./s1
• InChIKey: VUJQCOGAHMHOLE-VZYDHVRKSA-N
• XLogP: 3.64
• TPSA: 114.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[5-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-[(2-phenylphenyl)methoxy]ethyl]-2-methylpropanamide;methane?

The IUPAC name of 2-amino-N-[(1S)-1-[5-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-[(2-phenylphenyl)methoxy]ethyl]-2-methylpropanamide;methane (CID 161402236) is 2-amino-N-[(1S)-1-[5-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-[(2-phenylphenyl)methoxy]ethyl]-2-methylpropanamide;methane.

What is the SMILES notation for 2-amino-N-[(1S)-1-[5-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-[(2-phenylphenyl)methoxy]ethyl]-2-methylpropanamide;methane?

The canonical SMILES for 2-amino-N-[(1S)-1-[5-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-[(2-phenylphenyl)methoxy]ethyl]-2-methylpropanamide;methane is C.CC(C)(N)C(=O)N[C@H](COCc1ccccc1-c1ccccc1)c1nnc2cccc(CO)n12.

What is the InChIKey of 2-amino-N-[(1S)-1-[5-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-[(2-phenylphenyl)methoxy]ethyl]-2-methylpropanamide;methane?

The InChIKey is VUJQCOGAHMHOLE-VZYDHVRKSA-N. The full InChI is InChI=1S/C26H29N5O3.CH4/c1-26(2,27)25(33)28-22(24-30-29-23-14-8-12-20(15-32)31(23)24)17-34-16-19-11-6-7-13-21(19)18-9-4-3-5-10-18;/h3-14,22,32H,15-17,27H2,1-2H3,(H,28,33);1H4/t22-;/m1./s1.

What are the key properties of 2-amino-N-[(1S)-1-[5-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-[(2-phenylphenyl)methoxy]ethyl]-2-methylpropanamide;methane?

2-amino-N-[(1S)-1-[5-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-[(2-phenylphenyl)methoxy]ethyl]-2-methylpropanamide;methane has a molecular weight of 475.59 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[5-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-[(2-phenylphenyl)methoxy]ethyl]-2-methylpropanamide;methane is sourced from PubChem (CID 161402236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).