methyl 3-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-4-oxobutoxy]phenyl]propanoate

C44H55N3O8 — CID 22089193

About methyl 3-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-4-oxobutoxy]phenyl]propanoate

methyl 3-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-4-oxobutoxy]phenyl]propanoate (PubChem CID 22089193) has the molecular formula C44H55N3O8 and a molecular weight of 753.94 g/mol. Its IUPAC name is methyl 3-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-4-oxobutoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-4-oxobutoxy]phenyl]propanoate
• PubChem CID: 22089193
• Molecular Formula: C44H55N3O8
• Molecular Weight: 753.94 g/mol
• Exact Mass: 753.40
• IUPAC Name: methyl 3-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-4-oxobutoxy]phenyl]propanoate
• SMILES: COC(=O)CCc1c(OCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)cccc1OCCCC(=O)NCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C44H55N3O8/c1-44(2,3)55-43(50)46-27-16-26-45-40(48)23-15-30-53-39-22-14-21-38(36(39)24-25-42(49)51-4)52-28-12-7-13-29-54-41-32-35(33-17-8-5-9-18-33)31-37(47-41)34-19-10-6-11-20-34/h5-6,8-11,14,17-22,31-32H,7,12-13,15-16,23-30H2,1-4H3,(H,45,48)(H,46,50)
• InChIKey: GLXJEOHYAMUMTN-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 134.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.94
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-4-oxobutoxy]phenyl]propanoate?

The IUPAC name of methyl 3-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-4-oxobutoxy]phenyl]propanoate (CID 22089193) is methyl 3-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-4-oxobutoxy]phenyl]propanoate.

What is the SMILES notation for methyl 3-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-4-oxobutoxy]phenyl]propanoate?

The canonical SMILES for methyl 3-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-4-oxobutoxy]phenyl]propanoate is COC(=O)CCc1c(OCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)cccc1OCCCC(=O)NCCCNC(=O)OC(C)(C)C.

What is the InChIKey of methyl 3-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-4-oxobutoxy]phenyl]propanoate?

The InChIKey is GLXJEOHYAMUMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N3O8/c1-44(2,3)55-43(50)46-27-16-26-45-40(48)23-15-30-53-39-22-14-21-38(36(39)24-25-42(49)51-4)52-28-12-7-13-29-54-41-32-35(33-17-8-5-9-18-33)31-37(47-41)34-19-10-6-11-20-34/h5-6,8-11,14,17-22,31-32H,7,12-13,15-16,23-30H2,1-4H3,(H,45,48)(H,46,50).

What are the key properties of methyl 3-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-4-oxobutoxy]phenyl]propanoate?

methyl 3-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-4-oxobutoxy]phenyl]propanoate has a molecular weight of 753.94 g/mol, XLogP of 8.34, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-4-oxobutoxy]phenyl]propanoate is sourced from PubChem (CID 22089193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).