4-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide

C38H32N4O6S — CID 19315667

About 4-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide

4-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide (PubChem CID 19315667) has the molecular formula C38H32N4O6S and a molecular weight of 672.76 g/mol. Its IUPAC name is 4-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
• PubChem CID: 19315667
• Molecular Formula: C38H32N4O6S
• Molecular Weight: 672.76 g/mol
• Exact Mass: 672.20
• IUPAC Name: 4-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
• SMILES: COc1cc(O)ccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2ccc(C(N)=O)cc2)c2ccccc2)c1
• InChI: InChI=1S/C38H32N4O6S/c1-48-33-23-30(43)20-17-27(33)21-32(42-36(45)26-11-6-3-7-12-26)37(46)41-29-13-8-14-31(22-29)49-34(24-9-4-2-5-10-24)38(47)40-28-18-15-25(16-19-28)35(39)44/h2-23,34,43H,1H3,(H2,39,44)(H,40,47)(H,41,46)(H,42,45)/b32-21+
• InChIKey: TXEVWEJWTCYWDR-RUMWWMSVSA-N
• XLogP: 6.38
• TPSA: 159.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.76
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	5
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 4-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?

The IUPAC name of 4-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide (CID 19315667) is 4-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide.

What is the SMILES notation for 4-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?

The canonical SMILES for 4-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide is COc1cc(O)ccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2ccc(C(N)=O)cc2)c2ccccc2)c1.

What is the InChIKey of 4-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?

The InChIKey is TXEVWEJWTCYWDR-RUMWWMSVSA-N. The full InChI is InChI=1S/C38H32N4O6S/c1-48-33-23-30(43)20-17-27(33)21-32(42-36(45)26-11-6-3-7-12-26)37(46)41-29-13-8-14-31(22-29)49-34(24-9-4-2-5-10-24)38(47)40-28-18-15-25(16-19-28)35(39)44/h2-23,34,43H,1H3,(H2,39,44)(H,40,47)(H,41,46)(H,42,45)/b32-21+.

What are the key properties of 4-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?

4-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide has a molecular weight of 672.76 g/mol, XLogP of 6.38, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide is sourced from PubChem (CID 19315667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).