[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate

C30H40N2O8 — CID 166885285

About [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate

[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate (PubChem CID 166885285) has the molecular formula C30H40N2O8 and a molecular weight of 556.66 g/mol. Its IUPAC name is [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate.

Molecular Properties

• Compound Name: [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate
• PubChem CID: 166885285
• Molecular Formula: C30H40N2O8
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.28
• IUPAC Name: [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate
• SMILES: COc1cc(/C=C/c2ccc(OC(=O)OCCCNC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc2)cc(OC)c1
• InChI: InChI=1S/C30H40N2O8/c1-20(2)26(32-28(34)40-30(3,4)5)27(33)31-15-8-16-38-29(35)39-23-13-11-21(12-14-23)9-10-22-17-24(36-6)19-25(18-22)37-7/h9-14,17-20,26H,8,15-16H2,1-7H3,(H,31,33)(H,32,34)/b10-9+
• InChIKey: YCDYHKAKZABOST-MDZDMXLPSA-N
• XLogP: 5.45
• TPSA: 121.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate?

The IUPAC name of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate (CID 166885285) is [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate.

What is the SMILES notation for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate?

The canonical SMILES for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate is COc1cc(/C=C/c2ccc(OC(=O)OCCCNC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc2)cc(OC)c1.

What is the InChIKey of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate?

The InChIKey is YCDYHKAKZABOST-MDZDMXLPSA-N. The full InChI is InChI=1S/C30H40N2O8/c1-20(2)26(32-28(34)40-30(3,4)5)27(33)31-15-8-16-38-29(35)39-23-13-11-21(12-14-23)9-10-22-17-24(36-6)19-25(18-22)37-7/h9-14,17-20,26H,8,15-16H2,1-7H3,(H,31,33)(H,32,34)/b10-9+.

What are the key properties of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate?

[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate has a molecular weight of 556.66 g/mol, XLogP of 5.45, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate is sourced from PubChem (CID 166885285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).