2-[[6-[4-[4-(3-methylbutanoylamino)cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid

C30H33N3O6 — CID 20602663

About 2-[[6-[4-[4-(3-methylbutanoylamino)cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid

2-[[6-[4-[4-(3-methylbutanoylamino)cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid (PubChem CID 20602663) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[[6-[4-[4-(3-methylbutanoylamino)cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[4-[4-(3-methylbutanoylamino)cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
• PubChem CID: 20602663
• Molecular Formula: C30H33N3O6
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.24
• IUPAC Name: 2-[[6-[4-[4-(3-methylbutanoylamino)cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
• SMILES: CC(C)CC(=O)NC1CCC(Oc2ccc(Oc3ccc(C(=O)Nc4ccccc4C(=O)O)cn3)cc2)CC1
• InChI: InChI=1S/C30H33N3O6/c1-19(2)17-27(34)32-21-8-10-22(11-9-21)38-23-12-14-24(15-13-23)39-28-16-7-20(18-31-28)29(35)33-26-6-4-3-5-25(26)30(36)37/h3-7,12-16,18-19,21-22H,8-11,17H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)
• InChIKey: ZWFICEDLBDXEQC-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[4-(3-methylbutanoylamino)cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid?

The IUPAC name of 2-[[6-[4-[4-(3-methylbutanoylamino)cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid (CID 20602663) is 2-[[6-[4-[4-(3-methylbutanoylamino)cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid.

What is the SMILES notation for 2-[[6-[4-[4-(3-methylbutanoylamino)cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid?

The canonical SMILES for 2-[[6-[4-[4-(3-methylbutanoylamino)cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid is CC(C)CC(=O)NC1CCC(Oc2ccc(Oc3ccc(C(=O)Nc4ccccc4C(=O)O)cn3)cc2)CC1.

What is the InChIKey of 2-[[6-[4-[4-(3-methylbutanoylamino)cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid?

The InChIKey is ZWFICEDLBDXEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6/c1-19(2)17-27(34)32-21-8-10-22(11-9-21)38-23-12-14-24(15-13-23)39-28-16-7-20(18-31-28)29(35)33-26-6-4-3-5-25(26)30(36)37/h3-7,12-16,18-19,21-22H,8-11,17H2,1-2H3,(H,32,34)(H,33,35)(H,36,37).

What are the key properties of 2-[[6-[4-[4-(3-methylbutanoylamino)cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid?

2-[[6-[4-[4-(3-methylbutanoylamino)cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid has a molecular weight of 531.61 g/mol, XLogP of 5.68, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[4-(3-methylbutanoylamino)cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 20602663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).