3-[2-[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,2-dimethylpropanoic acid

C27H32Cl2N4O5 — CID 170612784

About 3-[2-[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,2-dimethylpropanoic acid

3-[2-[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,2-dimethylpropanoic acid (PubChem CID 170612784) has the molecular formula C27H32Cl2N4O5 and a molecular weight of 563.48 g/mol. Its IUPAC name is 3-[2-[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 170612784
• Molecular Formula: C27H32Cl2N4O5
• Molecular Weight: 563.48 g/mol
• Exact Mass: 562.17
• IUPAC Name: 3-[2-[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,2-dimethylpropanoic acid
• SMILES: CCC(Oc1ncc(Cl)cc1Cl)C(=O)NCc1cccc(C(=O)N2CC3(CN(CC(C)(C)C(=O)O)C3)C2)c1
• InChI: InChI=1S/C27H32Cl2N4O5/c1-4-21(38-23-20(29)9-19(28)11-31-23)22(34)30-10-17-6-5-7-18(8-17)24(35)33-15-27(16-33)13-32(14-27)12-26(2,3)25(36)37/h5-9,11,21H,4,10,12-16H2,1-3H3,(H,30,34)(H,36,37)
• InChIKey: SLBZUNCPYJXAAR-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[2-[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,2-dimethylpropanoic acid (CID 170612784) is 3-[2-[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[2-[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[2-[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,2-dimethylpropanoic acid is CCC(Oc1ncc(Cl)cc1Cl)C(=O)NCc1cccc(C(=O)N2CC3(CN(CC(C)(C)C(=O)O)C3)C2)c1.

What is the InChIKey of 3-[2-[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,2-dimethylpropanoic acid?

The InChIKey is SLBZUNCPYJXAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O5/c1-4-21(38-23-20(29)9-19(28)11-31-23)22(34)30-10-17-6-5-7-18(8-17)24(35)33-15-27(16-33)13-32(14-27)12-26(2,3)25(36)37/h5-9,11,21H,4,10,12-16H2,1-3H3,(H,30,34)(H,36,37).

What are the key properties of 3-[2-[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,2-dimethylpropanoic acid?

3-[2-[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,2-dimethylpropanoic acid has a molecular weight of 563.48 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 170612784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).