4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid

C33H29N3O5S — CID 22190030

About 4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid

4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 22190030) has the molecular formula C33H29N3O5S and a molecular weight of 579.68 g/mol. Its IUPAC name is 4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
• PubChem CID: 22190030
• Molecular Formula: C33H29N3O5S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.18
• IUPAC Name: 4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
• SMILES: Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1
• InChI: InChI=1S/C33H29N3O5S/c1-21-8-10-23(11-9-21)20-29(36-31(38)24-6-4-3-5-7-24)32(39)35-27-16-18-28(19-17-27)42-22(2)30(37)34-26-14-12-25(13-15-26)33(40)41/h3-20,22H,1-2H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/b29-20-
• InChIKey: PHYYHXONSJPJDE-BRPDVVIDSA-N
• XLogP: 6.22
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?

The IUPAC name of 4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid (CID 22190030) is 4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid.

What is the SMILES notation for 4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?

The canonical SMILES for 4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid is Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1.

What is the InChIKey of 4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?

The InChIKey is PHYYHXONSJPJDE-BRPDVVIDSA-N. The full InChI is InChI=1S/C33H29N3O5S/c1-21-8-10-23(11-9-21)20-29(36-31(38)24-6-4-3-5-7-24)32(39)35-27-16-18-28(19-17-27)42-22(2)30(37)34-26-14-12-25(13-15-26)33(40)41/h3-20,22H,1-2H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/b29-20-.

What are the key properties of 4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?

4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 579.68 g/mol, XLogP of 6.22, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 22190030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).