methyl 4-[6-[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]amino]-2-azaspiro[3.3]heptan-2-yl]butanoate

C28H34Cl2N4O5 — CID 170612763

About methyl 4-[6-[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]amino]-2-azaspiro[3.3]heptan-2-yl]butanoate

methyl 4-[6-[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]amino]-2-azaspiro[3.3]heptan-2-yl]butanoate (PubChem CID 170612763) has the molecular formula C28H34Cl2N4O5 and a molecular weight of 577.51 g/mol. Its IUPAC name is methyl 4-[6-[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]amino]-2-azaspiro[3.3]heptan-2-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[6-[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]amino]-2-azaspiro[3.3]heptan-2-yl]butanoate
• PubChem CID: 170612763
• Molecular Formula: C28H34Cl2N4O5
• Molecular Weight: 577.51 g/mol
• Exact Mass: 576.19
• IUPAC Name: methyl 4-[6-[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]amino]-2-azaspiro[3.3]heptan-2-yl]butanoate
• SMILES: CCC(Oc1ncc(Cl)cc1Cl)C(=O)NCc1cccc(C(=O)NC2CC3(C2)CN(CCCC(=O)OC)C3)c1
• InChI: InChI=1S/C28H34Cl2N4O5/c1-3-23(39-27-22(30)11-20(29)15-32-27)26(37)31-14-18-6-4-7-19(10-18)25(36)33-21-12-28(13-21)16-34(17-28)9-5-8-24(35)38-2/h4,6-7,10-11,15,21,23H,3,5,8-9,12-14,16-17H2,1-2H3,(H,31,37)(H,33,36)
• InChIKey: GHJLLWPQMZUPSR-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]amino]-2-azaspiro[3.3]heptan-2-yl]butanoate?

The IUPAC name of methyl 4-[6-[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]amino]-2-azaspiro[3.3]heptan-2-yl]butanoate (CID 170612763) is methyl 4-[6-[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]amino]-2-azaspiro[3.3]heptan-2-yl]butanoate.

What is the SMILES notation for methyl 4-[6-[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]amino]-2-azaspiro[3.3]heptan-2-yl]butanoate?

The canonical SMILES for methyl 4-[6-[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]amino]-2-azaspiro[3.3]heptan-2-yl]butanoate is CCC(Oc1ncc(Cl)cc1Cl)C(=O)NCc1cccc(C(=O)NC2CC3(C2)CN(CCCC(=O)OC)C3)c1.

What is the InChIKey of methyl 4-[6-[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]amino]-2-azaspiro[3.3]heptan-2-yl]butanoate?

The InChIKey is GHJLLWPQMZUPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N4O5/c1-3-23(39-27-22(30)11-20(29)15-32-27)26(37)31-14-18-6-4-7-19(10-18)25(36)33-21-12-28(13-21)16-34(17-28)9-5-8-24(35)38-2/h4,6-7,10-11,15,21,23H,3,5,8-9,12-14,16-17H2,1-2H3,(H,31,37)(H,33,36).

What are the key properties of methyl 4-[6-[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]amino]-2-azaspiro[3.3]heptan-2-yl]butanoate?

methyl 4-[6-[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]amino]-2-azaspiro[3.3]heptan-2-yl]butanoate has a molecular weight of 577.51 g/mol, XLogP of 4.01, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]amino]-2-azaspiro[3.3]heptan-2-yl]butanoate is sourced from PubChem (CID 170612763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).