ethane;methyl 3-[4-[2-methyl-3-oxo-5-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]pyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C37H53N3O10 — CID 176980969

About ethane;methyl 3-[4-[2-methyl-3-oxo-5-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]pyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethane;methyl 3-[4-[2-methyl-3-oxo-5-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]pyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 176980969) has the molecular formula C37H53N3O10 and a molecular weight of 699.84 g/mol. Its IUPAC name is ethane;methyl 3-[4-[2-methyl-3-oxo-5-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]pyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: ethane;methyl 3-[4-[2-methyl-3-oxo-5-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]pyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 176980969
• Molecular Formula: C37H53N3O10
• Molecular Weight: 699.84 g/mol
• Exact Mass: 699.37
• IUPAC Name: ethane;methyl 3-[4-[2-methyl-3-oxo-5-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]pyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC.COC(=O)C(Cc1ccc(-c2c(OCCOCCOCCOCCOCc3ccccc3)cnn(C)c2=O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H47N3O10.C2H6/c1-35(2,3)48-34(41)37-29(33(40)42-5)23-26-11-13-28(14-12-26)31-30(24-36-38(4)32(31)39)47-22-21-45-18-17-43-15-16-44-19-20-46-25-27-9-7-6-8-10-27;1-2/h6-14,24,29H,15-23,25H2,1-5H3,(H,37,41);1-2H3
• InChIKey: KCFCGMGWZYBDLS-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 145.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.84
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[4-[2-methyl-3-oxo-5-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]pyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of ethane;methyl 3-[4-[2-methyl-3-oxo-5-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]pyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 176980969) is ethane;methyl 3-[4-[2-methyl-3-oxo-5-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]pyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for ethane;methyl 3-[4-[2-methyl-3-oxo-5-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]pyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for ethane;methyl 3-[4-[2-methyl-3-oxo-5-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]pyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC.COC(=O)C(Cc1ccc(-c2c(OCCOCCOCCOCCOCc3ccccc3)cnn(C)c2=O)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of ethane;methyl 3-[4-[2-methyl-3-oxo-5-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]pyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is KCFCGMGWZYBDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O10.C2H6/c1-35(2,3)48-34(41)37-29(33(40)42-5)23-26-11-13-28(14-12-26)31-30(24-36-38(4)32(31)39)47-22-21-45-18-17-43-15-16-44-19-20-46-25-27-9-7-6-8-10-27;1-2/h6-14,24,29H,15-23,25H2,1-5H3,(H,37,41);1-2H3.

What are the key properties of ethane;methyl 3-[4-[2-methyl-3-oxo-5-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]pyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

ethane;methyl 3-[4-[2-methyl-3-oxo-5-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]pyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 699.84 g/mol, XLogP of 4.73, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 3-[4-[2-methyl-3-oxo-5-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]pyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 176980969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).