[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propyl] benzoate

C28H34N2O7 — CID 127041947

About [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propyl] benzoate

[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propyl] benzoate (PubChem CID 127041947) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propyl] benzoate.

Molecular Properties

• Compound Name: [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propyl] benzoate
• PubChem CID: 127041947
• Molecular Formula: C28H34N2O7
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.24
• IUPAC Name: [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propyl] benzoate
• SMILES: COc1cc(/C=C/C(=O)N[C@@H](COC(=O)c2ccccc2)C(=O)NC2CCCCC2)cc(OC)c1OC
• InChI: InChI=1S/C28H34N2O7/c1-34-23-16-19(17-24(35-2)26(23)36-3)14-15-25(31)30-22(27(32)29-21-12-8-5-9-13-21)18-37-28(33)20-10-6-4-7-11-20/h4,6-7,10-11,14-17,21-22H,5,8-9,12-13,18H2,1-3H3,(H,29,32)(H,30,31)/b15-14+/t22-/m0/s1
• InChIKey: WEJVBJYWAKVTSN-FRFYRWIFSA-N
• XLogP: 3.52
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propyl] benzoate?

The IUPAC name of [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propyl] benzoate (CID 127041947) is [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propyl] benzoate.

What is the SMILES notation for [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propyl] benzoate?

The canonical SMILES for [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propyl] benzoate is COc1cc(/C=C/C(=O)N[C@@H](COC(=O)c2ccccc2)C(=O)NC2CCCCC2)cc(OC)c1OC.

What is the InChIKey of [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propyl] benzoate?

The InChIKey is WEJVBJYWAKVTSN-FRFYRWIFSA-N. The full InChI is InChI=1S/C28H34N2O7/c1-34-23-16-19(17-24(35-2)26(23)36-3)14-15-25(31)30-22(27(32)29-21-12-8-5-9-13-21)18-37-28(33)20-10-6-4-7-11-20/h4,6-7,10-11,14-17,21-22H,5,8-9,12-13,18H2,1-3H3,(H,29,32)(H,30,31)/b15-14+/t22-/m0/s1.

What are the key properties of [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propyl] benzoate?

[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propyl] benzoate has a molecular weight of 510.59 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propyl] benzoate is sourced from PubChem (CID 127041947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).