[[2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]-3-phenylpropanoyl]amino] butanoate

C40H42N2O7 — CID 175083443

About [[2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]-3-phenylpropanoyl]amino] butanoate

[[2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]-3-phenylpropanoyl]amino] butanoate (PubChem CID 175083443) has the molecular formula C40H42N2O7 and a molecular weight of 662.78 g/mol. Its IUPAC name is [[2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]-3-phenylpropanoyl]amino] butanoate.

Molecular Properties

• Compound Name: [[2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]-3-phenylpropanoyl]amino] butanoate
• PubChem CID: 175083443
• Molecular Formula: C40H42N2O7
• Molecular Weight: 662.78 g/mol
• Exact Mass: 662.30
• IUPAC Name: [[2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]-3-phenylpropanoyl]amino] butanoate
• SMILES: CCCC(=O)ONC(=O)C(Cc1ccccc1)c1ccccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2occc2c1
• InChI: InChI=1S/C40H42N2O7/c1-5-12-36(43)49-42-38(44)34(23-27-13-7-6-8-14-27)32-17-9-10-18-35(32)47-26-29-22-31-19-20-46-37(31)33(24-29)30-16-11-15-28(21-30)25-41-39(45)48-40(2,3)4/h6-11,13-22,24,34H,5,12,23,25-26H2,1-4H3,(H,41,45)(H,42,44)
• InChIKey: PEIBEMAPNYMXJV-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 116.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.78
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]-3-phenylpropanoyl]amino] butanoate?

The IUPAC name of [[2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]-3-phenylpropanoyl]amino] butanoate (CID 175083443) is [[2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]-3-phenylpropanoyl]amino] butanoate.

What is the SMILES notation for [[2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]-3-phenylpropanoyl]amino] butanoate?

The canonical SMILES for [[2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]-3-phenylpropanoyl]amino] butanoate is CCCC(=O)ONC(=O)C(Cc1ccccc1)c1ccccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2occc2c1.

What is the InChIKey of [[2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]-3-phenylpropanoyl]amino] butanoate?

The InChIKey is PEIBEMAPNYMXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O7/c1-5-12-36(43)49-42-38(44)34(23-27-13-7-6-8-14-27)32-17-9-10-18-35(32)47-26-29-22-31-19-20-46-37(31)33(24-29)30-16-11-15-28(21-30)25-41-39(45)48-40(2,3)4/h6-11,13-22,24,34H,5,12,23,25-26H2,1-4H3,(H,41,45)(H,42,44).

What are the key properties of [[2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]-3-phenylpropanoyl]amino] butanoate?

[[2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]-3-phenylpropanoyl]amino] butanoate has a molecular weight of 662.78 g/mol, XLogP of 8.40, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]-3-phenylpropanoyl]amino] butanoate is sourced from PubChem (CID 175083443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).