(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-ethylcyclobutyl)oxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H43N3O4 — CID 146277543

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-ethylcyclobutyl)oxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-ethylcyclobutyl)oxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146277543) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-ethylcyclobutyl)oxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-ethylcyclobutyl)oxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146277543
• Molecular Formula: C30H43N3O4
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.33
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-ethylcyclobutyl)oxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCC1CC(Oc2ccc(-c3cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)nc2)C1
• InChI: InChI=1S/C30H43N3O4/c1-8-20-15-22(16-20)36-21-9-10-24(32-17-21)23-18-31-19(2)25(27(28(34)35)37-29(3,4)5)26(23)33-13-11-30(6,7)12-14-33/h9-10,17-18,20,22,27H,8,11-16H2,1-7H3,(H,34,35)/t20?,22?,27-/m0/s1
• InChIKey: ZEYCDVWVXRMJKR-RIQBOWGZSA-N
• XLogP: 6.59
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-ethylcyclobutyl)oxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146277543) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-ethylcyclobutyl)oxy-2-pyridinyl]-2-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-[5-(3-ethylcyclobutyl)oxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-ethylcyclobutyl)oxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCC1CC(Oc2ccc(-c3cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)nc2)C1.

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

The InChIKey is ZEYCDVWVXRMJKR-RIQBOWGZSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-8-20-15-22(16-20)36-21-9-10-24(32-17-21)23-18-31-19(2)25(27(28(34)35)37-29(3,4)5)26(23)33-13-11-30(6,7)12-14-33/h9-10,17-18,20,22,27H,8,11-16H2,1-7H3,(H,34,35)/t20?,22?,27-/m0/s1.

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-ethylcyclobutyl)oxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 509.69 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-ethylcyclobutyl)oxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146277543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).