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

C31H45N3O4 — CID 146277310

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

(2S)-2-[5-[5-[(3,3-dimethylcyclobutyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146277310) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is (2S)-2-[5-[5-[(3,3-dimethylcyclobutyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[5-[(3,3-dimethylcyclobutyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146277310
• Molecular Formula: C31H45N3O4
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.34
• IUPAC Name: (2S)-2-[5-[5-[(3,3-dimethylcyclobutyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2ccc(OCC3CC(C)(C)C3)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C31H45N3O4/c1-20-25(27(28(35)36)38-29(2,3)4)26(34-13-11-30(5,6)12-14-34)23(18-32-20)24-10-9-22(17-33-24)37-19-21-15-31(7,8)16-21/h9-10,17-18,21,27H,11-16,19H2,1-8H3,(H,35,36)/t27-/m0/s1
• InChIKey: OTVCYZCOBWXYTB-MHZLTWQESA-N
• XLogP: 6.83
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[5-[5-[(3,3-dimethylcyclobutyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146277310) is (2S)-2-[5-[5-[(3,3-dimethylcyclobutyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[5-[5-[(3,3-dimethylcyclobutyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[5-[5-[(3,3-dimethylcyclobutyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(OCC3CC(C)(C)C3)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is OTVCYZCOBWXYTB-MHZLTWQESA-N. The full InChI is InChI=1S/C31H45N3O4/c1-20-25(27(28(35)36)38-29(2,3)4)26(34-13-11-30(5,6)12-14-34)23(18-32-20)24-10-9-22(17-33-24)37-19-21-15-31(7,8)16-21/h9-10,17-18,21,27H,11-16,19H2,1-8H3,(H,35,36)/t27-/m0/s1.

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

(2S)-2-[5-[5-[(3,3-dimethylcyclobutyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 523.72 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[5-[(3,3-dimethylcyclobutyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146277310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).