ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

C42H39N3O8S — CID 19314194

About ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (PubChem CID 19314194) has the molecular formula C42H39N3O8S and a molecular weight of 745.85 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
• PubChem CID: 19314194
• Molecular Formula: C42H39N3O8S
• Molecular Weight: 745.85 g/mol
• Exact Mass: 745.25
• IUPAC Name: ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cc(OC)c(OC)cc3OC)NC(=O)c3ccccc3)c2)c2ccccc2)cc1
• InChI: InChI=1S/C42H39N3O8S/c1-5-53-42(49)29-19-21-31(22-20-29)43-41(48)38(27-13-8-6-9-14-27)54-33-18-12-17-32(25-33)44-40(47)34(45-39(46)28-15-10-7-11-16-28)23-30-24-36(51-3)37(52-4)26-35(30)50-2/h6-26,38H,5H2,1-4H3,(H,43,48)(H,44,47)(H,45,46)/b34-23+
• InChIKey: WACQPJCNIGYPQE-PPFNPFNJSA-N
• XLogP: 7.77
• TPSA: 141.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.85
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (CID 19314194) is ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cc(OC)c(OC)cc3OC)NC(=O)c3ccccc3)c2)c2ccccc2)cc1.

What is the InChIKey of ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The InChIKey is WACQPJCNIGYPQE-PPFNPFNJSA-N. The full InChI is InChI=1S/C42H39N3O8S/c1-5-53-42(49)29-19-21-31(22-20-29)43-41(48)38(27-13-8-6-9-14-27)54-33-18-12-17-32(25-33)44-40(47)34(45-39(46)28-15-10-7-11-16-28)23-30-24-36(51-3)37(52-4)26-35(30)50-2/h6-26,38H,5H2,1-4H3,(H,43,48)(H,44,47)(H,45,46)/b34-23+.

What are the key properties of ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate has a molecular weight of 745.85 g/mol, XLogP of 7.77, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is sourced from PubChem (CID 19314194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).