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

C34H34N4O7 — CID 20781027

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

2-[[2-[6-[4-[4-[(4-methoxyphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20781027) has the molecular formula C34H34N4O7 and a molecular weight of 610.67 g/mol. Its IUPAC name is 2-[[2-[6-[4-[4-[(4-methoxyphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[4-[4-[(4-methoxyphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 20781027
• Molecular Formula: C34H34N4O7
• Molecular Weight: 610.67 g/mol
• Exact Mass: 610.24
• IUPAC Name: 2-[[2-[6-[4-[4-[(4-methoxyphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: COc1ccc(NC(=O)NC2CCC(Oc3ccc(Oc4ccc(CC(=O)Nc5ccccc5C(=O)O)cn4)cc3)CC2)cc1
• InChI: InChI=1S/C34H34N4O7/c1-43-25-11-7-23(8-12-25)36-34(42)37-24-9-13-26(14-10-24)44-27-15-17-28(18-16-27)45-32-19-6-22(21-35-32)20-31(39)38-30-5-3-2-4-29(30)33(40)41/h2-8,11-12,15-19,21,24,26H,9-10,13-14,20H2,1H3,(H,38,39)(H,40,41)(H2,36,37,42)
• InChIKey: PBDCRQPPFZHFIK-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 148.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.67
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[6-[4-[4-[(4-methoxyphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (CID 20781027) is 2-[[2-[6-[4-[4-[(4-methoxyphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

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

The canonical SMILES for 2-[[2-[6-[4-[4-[(4-methoxyphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is COc1ccc(NC(=O)NC2CCC(Oc3ccc(Oc4ccc(CC(=O)Nc5ccccc5C(=O)O)cn4)cc3)CC2)cc1.

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

The InChIKey is PBDCRQPPFZHFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O7/c1-43-25-11-7-23(8-12-25)36-34(42)37-24-9-13-26(14-10-24)44-27-15-17-28(18-16-27)45-32-19-6-22(21-35-32)20-31(39)38-30-5-3-2-4-29(30)33(40)41/h2-8,11-12,15-19,21,24,26H,9-10,13-14,20H2,1H3,(H,38,39)(H,40,41)(H2,36,37,42).

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

2-[[2-[6-[4-[4-[(4-methoxyphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 610.67 g/mol, XLogP of 6.27, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[4-[4-[(4-methoxyphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20781027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).