methyl 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C35H48N2O9 — CID 162756177

About methyl 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 162756177) has the molecular formula C35H48N2O9 and a molecular weight of 640.77 g/mol. Its IUPAC name is methyl 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 162756177
• Molecular Formula: C35H48N2O9
• Molecular Weight: 640.77 g/mol
• Exact Mass: 640.34
• IUPAC Name: methyl 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)CC(NC(=O)OC(C)(C)C)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN)c3ccccc23)cc1
• InChI: InChI=1S/C35H48N2O9/c1-35(2,3)46-34(39)37-31(25-33(38)40-4)27-11-9-26(10-12-27)28-13-14-32(30-8-6-5-7-29(28)30)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-36/h5-14,31H,15-25,36H2,1-4H3,(H,37,39)
• InChIKey: LVRSVFIBJGLBNV-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 136.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.77
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 162756177) is methyl 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)CC(NC(=O)OC(C)(C)C)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN)c3ccccc23)cc1.

What is the InChIKey of methyl 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is LVRSVFIBJGLBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O9/c1-35(2,3)46-34(39)37-31(25-33(38)40-4)27-11-9-26(10-12-27)28-13-14-32(30-8-6-5-7-29(28)30)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-36/h5-14,31H,15-25,36H2,1-4H3,(H,37,39).

What are the key properties of methyl 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 640.77 g/mol, XLogP of 5.04, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 162756177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).