2-[4-[1-[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetic acid

C31H42N4O6 — CID 176577507

About 2-[4-[1-[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetic acid

2-[4-[1-[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetic acid (PubChem CID 176577507) has the molecular formula C31H42N4O6 and a molecular weight of 566.70 g/mol. Its IUPAC name is 2-[4-[1-[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetic acid
• PubChem CID: 176577507
• Molecular Formula: C31H42N4O6
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.31
• IUPAC Name: 2-[4-[1-[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetic acid
• SMILES: CCc1cccc(-c2cnc(C(=O)N3CCC(OC4CCN(CC(=O)O)CC4)CC3)c(NC(=O)OC(C)(C)C)c2)c1
• InChI: InChI=1S/C31H42N4O6/c1-5-21-7-6-8-22(17-21)23-18-26(33-30(39)41-31(2,3)4)28(32-19-23)29(38)35-15-11-25(12-16-35)40-24-9-13-34(14-10-24)20-27(36)37/h6-8,17-19,24-25H,5,9-16,20H2,1-4H3,(H,33,39)(H,36,37)
• InChIKey: LNBFKUGEYFUJBG-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 121.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[1-[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetic acid (CID 176577507) is 2-[4-[1-[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[1-[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[1-[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetic acid is CCc1cccc(-c2cnc(C(=O)N3CCC(OC4CCN(CC(=O)O)CC4)CC3)c(NC(=O)OC(C)(C)C)c2)c1.

What is the InChIKey of 2-[4-[1-[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetic acid?

The InChIKey is LNBFKUGEYFUJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O6/c1-5-21-7-6-8-22(17-21)23-18-26(33-30(39)41-31(2,3)4)28(32-19-23)29(38)35-15-11-25(12-16-35)40-24-9-13-34(14-10-24)20-27(36)37/h6-8,17-19,24-25H,5,9-16,20H2,1-4H3,(H,33,39)(H,36,37).

What are the key properties of 2-[4-[1-[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetic acid?

2-[4-[1-[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetic acid has a molecular weight of 566.70 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetic acid is sourced from PubChem (CID 176577507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).