3-[[2-[4-[[(Z)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

C40H35N3O8S — CID 22190591

About 3-[[2-[4-[[(Z)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

3-[[2-[4-[[(Z)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (PubChem CID 22190591) has the molecular formula C40H35N3O8S and a molecular weight of 717.80 g/mol. Its IUPAC name is 3-[[2-[4-[[(Z)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[4-[[(Z)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
• PubChem CID: 22190591
• Molecular Formula: C40H35N3O8S
• Molecular Weight: 717.80 g/mol
• Exact Mass: 717.21
• IUPAC Name: 3-[[2-[4-[[(Z)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
• SMILES: COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3cccc(C(=O)O)c3)c3ccccc3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C40H35N3O8S/c1-49-33-22-25(23-34(50-2)35(33)51-3)21-32(43-37(44)27-13-8-5-9-14-27)38(45)41-29-17-19-31(20-18-29)52-36(26-11-6-4-7-12-26)39(46)42-30-16-10-15-28(24-30)40(47)48/h4-24,36H,1-3H3,(H,41,45)(H,42,46)(H,43,44)(H,47,48)/b32-21-
• InChIKey: PKIHGJVOBAWFRV-QXPFVDMISA-N
• XLogP: 7.29
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.80
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[4-[[(Z)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (CID 22190591) is 3-[[2-[4-[[(Z)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.

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

The canonical SMILES for 3-[[2-[4-[[(Z)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3cccc(C(=O)O)c3)c3ccccc3)cc2)cc(OC)c1OC.

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

The InChIKey is PKIHGJVOBAWFRV-QXPFVDMISA-N. The full InChI is InChI=1S/C40H35N3O8S/c1-49-33-22-25(23-34(50-2)35(33)51-3)21-32(43-37(44)27-13-8-5-9-14-27)38(45)41-29-17-19-31(20-18-29)52-36(26-11-6-4-7-12-26)39(46)42-30-16-10-15-28(24-30)40(47)48/h4-24,36H,1-3H3,(H,41,45)(H,42,46)(H,43,44)(H,47,48)/b32-21-.

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

3-[[2-[4-[[(Z)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid has a molecular weight of 717.80 g/mol, XLogP of 7.29, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[[(Z)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is sourced from PubChem (CID 22190591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).