(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C39H52FN3O6 — CID 135206487

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206487) has the molecular formula C39H52FN3O6 and a molecular weight of 677.86 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206487
• Molecular Formula: C39H52FN3O6
• Molecular Weight: 677.86 g/mol
• Exact Mass: 677.38
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(CNC(=O)OC(C)(C)C)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C39H52FN3O6/c1-25-31(34(35(44)45)48-37(2,3)4)33(43-21-19-39(8,9)20-22-43)32(30(42-25)24-41-36(46)49-38(5,6)7)27-12-16-29(17-13-27)47-23-18-26-10-14-28(40)15-11-26/h10-17,34H,18-24H2,1-9H3,(H,41,46)(H,44,45)/t34-/m0/s1
• InChIKey: SCBVTYKIFFZJBE-UMSFTDKQSA-N
• XLogP: 8.41
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.86
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206487) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(CNC(=O)OC(C)(C)C)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is SCBVTYKIFFZJBE-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H52FN3O6/c1-25-31(34(35(44)45)48-37(2,3)4)33(43-21-19-39(8,9)20-22-43)32(30(42-25)24-41-36(46)49-38(5,6)7)27-12-16-29(17-13-27)47-23-18-26-10-14-28(40)15-11-26/h10-17,34H,18-24H2,1-9H3,(H,41,46)(H,44,45)/t34-/m0/s1.

What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 677.86 g/mol, XLogP of 8.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).