methyl 2-[2-[[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]-phenylmethoxycarbonylamino]methyl]phenyl]acetate

C38H38N2O7 — CID 146237101

About methyl 2-[2-[[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]-phenylmethoxycarbonylamino]methyl]phenyl]acetate

methyl 2-[2-[[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]-phenylmethoxycarbonylamino]methyl]phenyl]acetate (PubChem CID 146237101) has the molecular formula C38H38N2O7 and a molecular weight of 634.73 g/mol. Its IUPAC name is methyl 2-[2-[[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]-phenylmethoxycarbonylamino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]-phenylmethoxycarbonylamino]methyl]phenyl]acetate
• PubChem CID: 146237101
• Molecular Formula: C38H38N2O7
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.27
• IUPAC Name: methyl 2-[2-[[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]-phenylmethoxycarbonylamino]methyl]phenyl]acetate
• SMILES: COC(=O)Cc1ccccc1CN(C(=O)OCc1ccccc1)c1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2occc2c1
• InChI: InChI=1S/C38H38N2O7/c1-38(2,3)47-36(42)39-23-27-13-10-16-29(19-27)33-22-32(20-30-17-18-45-35(30)33)40(37(43)46-25-26-11-6-5-7-12-26)24-31-15-9-8-14-28(31)21-34(41)44-4/h5-20,22H,21,23-25H2,1-4H3,(H,39,42)
• InChIKey: OKJCWDQIIXUVAO-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]-phenylmethoxycarbonylamino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[2-[[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]-phenylmethoxycarbonylamino]methyl]phenyl]acetate (CID 146237101) is methyl 2-[2-[[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]-phenylmethoxycarbonylamino]methyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[2-[[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]-phenylmethoxycarbonylamino]methyl]phenyl]acetate?

The canonical SMILES for methyl 2-[2-[[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]-phenylmethoxycarbonylamino]methyl]phenyl]acetate is COC(=O)Cc1ccccc1CN(C(=O)OCc1ccccc1)c1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2occc2c1.

What is the InChIKey of methyl 2-[2-[[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]-phenylmethoxycarbonylamino]methyl]phenyl]acetate?

The InChIKey is OKJCWDQIIXUVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O7/c1-38(2,3)47-36(42)39-23-27-13-10-16-29(19-27)33-22-32(20-30-17-18-45-35(30)33)40(37(43)46-25-26-11-6-5-7-12-26)24-31-15-9-8-14-28(31)21-34(41)44-4/h5-20,22H,21,23-25H2,1-4H3,(H,39,42).

What are the key properties of methyl 2-[2-[[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]-phenylmethoxycarbonylamino]methyl]phenyl]acetate?

methyl 2-[2-[[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]-phenylmethoxycarbonylamino]methyl]phenyl]acetate has a molecular weight of 634.73 g/mol, XLogP of 8.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]-phenylmethoxycarbonylamino]methyl]phenyl]acetate is sourced from PubChem (CID 146237101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).