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

C30H21N5O5 — CID 176772826

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

4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-oxazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772826) has the molecular formula C30H21N5O5 and a molecular weight of 531.53 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-oxazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-oxazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176772826
• Molecular Formula: C30H21N5O5
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.15
• IUPAC Name: 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-oxazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2cnoc2)cc2nnc(C(=O)c3ccc4ccccc4c3)n12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C30H21N5O5/c1-17(18-6-9-20(10-7-18)30(38)39)32-29(37)25-13-23(24-15-31-40-16-24)14-26-33-34-28(35(25)26)27(36)22-11-8-19-4-2-3-5-21(19)12-22/h2-17H,1H3,(H,32,37)(H,38,39)/t17-/m0/s1
• InChIKey: UFVQSKRPFMRDHU-KRWDZBQOSA-N
• XLogP: 4.96
• TPSA: 139.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-oxazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid (CID 176772826) is 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-oxazol-4-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-(naphthalene-2-carbonyl)-7-(1,2-oxazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-oxazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2cnoc2)cc2nnc(C(=O)c3ccc4ccccc4c3)n12)c1ccc(C(=O)O)cc1.

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

The InChIKey is UFVQSKRPFMRDHU-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H21N5O5/c1-17(18-6-9-20(10-7-18)30(38)39)32-29(37)25-13-23(24-15-31-40-16-24)14-26-33-34-28(35(25)26)27(36)22-11-8-19-4-2-3-5-21(19)12-22/h2-17H,1H3,(H,32,37)(H,38,39)/t17-/m0/s1.

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

4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-oxazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 531.53 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-oxazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).