4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid

C30H23N5O4 — CID 176772018

About 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772018) has the molecular formula C30H23N5O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176772018
• Molecular Formula: C30H23N5O4
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.18
• IUPAC Name: 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2ccon2)cc2nnc(Cc3ccc4ccccc4c3)n12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C30H23N5O4/c1-18(20-8-10-22(11-9-20)30(37)38)31-29(36)26-16-24(25-12-13-39-34-25)17-28-33-32-27(35(26)28)15-19-6-7-21-4-2-3-5-23(21)14-19/h2-14,16-18H,15H2,1H3,(H,31,36)(H,37,38)/t18-/m0/s1
• InChIKey: SRCVGDYBTFMSAB-SFHVURJKSA-N
• XLogP: 5.32
• TPSA: 122.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid (CID 176772018) is 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccon2)cc2nnc(Cc3ccc4ccccc4c3)n12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is SRCVGDYBTFMSAB-SFHVURJKSA-N. The full InChI is InChI=1S/C30H23N5O4/c1-18(20-8-10-22(11-9-20)30(37)38)31-29(36)26-16-24(25-12-13-39-34-25)17-28-33-32-27(35(26)28)15-19-6-7-21-4-2-3-5-23(21)14-19/h2-14,16-18H,15H2,1H3,(H,31,36)(H,37,38)/t18-/m0/s1.

What are the key properties of 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 517.55 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).