2-[[2-[6-[4-[4-(cyclohexanecarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

C33H37N3O6 — CID 20602285

About 2-[[2-[6-[4-[4-(cyclohexanecarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[4-[4-(cyclohexanecarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602285) has the molecular formula C33H37N3O6 and a molecular weight of 571.67 g/mol. Its IUPAC name is 2-[[2-[6-[4-[4-(cyclohexanecarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[4-[4-(cyclohexanecarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 20602285
• Molecular Formula: C33H37N3O6
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.27
• IUPAC Name: 2-[[2-[6-[4-[4-(cyclohexanecarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)C4CCCCC4)CC3)cc2)nc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C33H37N3O6/c37-30(36-29-9-5-4-8-28(29)33(39)40)20-22-10-19-31(34-21-22)42-27-17-15-26(16-18-27)41-25-13-11-24(12-14-25)35-32(38)23-6-2-1-3-7-23/h4-5,8-10,15-19,21,23-25H,1-3,6-7,11-14,20H2,(H,35,38)(H,36,37)(H,39,40)
• InChIKey: MOVXYJUZLCANEE-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[4-[4-(cyclohexanecarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[6-[4-[4-(cyclohexanecarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602285) is 2-[[2-[6-[4-[4-(cyclohexanecarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[6-[4-[4-(cyclohexanecarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[6-[4-[4-(cyclohexanecarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)C4CCCCC4)CC3)cc2)nc1)Nc1ccccc1C(=O)O.

What is the InChIKey of 2-[[2-[6-[4-[4-(cyclohexanecarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The InChIKey is MOVXYJUZLCANEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O6/c37-30(36-29-9-5-4-8-28(29)33(39)40)20-22-10-19-31(34-21-22)42-27-17-15-26(16-18-27)41-25-13-11-24(12-14-25)35-32(38)23-6-2-1-3-7-23/h4-5,8-10,15-19,21,23-25H,1-3,6-7,11-14,20H2,(H,35,38)(H,36,37)(H,39,40).

What are the key properties of 2-[[2-[6-[4-[4-(cyclohexanecarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

2-[[2-[6-[4-[4-(cyclohexanecarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 571.67 g/mol, XLogP of 6.14, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[4-[4-(cyclohexanecarbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).