4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide

C34H32N4O4S — CID 19311203

About 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide

4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide (PubChem CID 19311203) has the molecular formula C34H32N4O4S and a molecular weight of 592.72 g/mol. Its IUPAC name is 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
• PubChem CID: 19311203
• Molecular Formula: C34H32N4O4S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.21
• IUPAC Name: 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
• SMILES: CC(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc(C(N)=O)cc3)c2)cc1
• InChI: InChI=1S/C34H32N4O4S/c1-22(2)24-13-11-23(12-14-24)19-30(38-33(41)26-7-4-3-5-8-26)34(42)37-28-9-6-10-29(20-28)43-21-31(39)36-27-17-15-25(16-18-27)32(35)40/h3-20,22H,21H2,1-2H3,(H2,35,40)(H,36,39)(H,37,42)(H,38,41)/b30-19+
• InChIKey: VYNPFZBOESHYCC-NDZAJKAJSA-N
• XLogP: 6.05
• TPSA: 130.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	6.05
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-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?

The IUPAC name of 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide (CID 19311203) is 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide.

What is the SMILES notation for 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?

The canonical SMILES for 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide is CC(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc(C(N)=O)cc3)c2)cc1.

What is the InChIKey of 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?

The InChIKey is VYNPFZBOESHYCC-NDZAJKAJSA-N. The full InChI is InChI=1S/C34H32N4O4S/c1-22(2)24-13-11-23(12-14-24)19-30(38-33(41)26-7-4-3-5-8-26)34(42)37-28-9-6-10-29(20-28)43-21-31(39)36-27-17-15-25(16-18-27)32(35)40/h3-20,22H,21H2,1-2H3,(H2,35,40)(H,36,39)(H,37,42)(H,38,41)/b30-19+.

What are the key properties of 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?

4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide has a molecular weight of 592.72 g/mol, XLogP of 6.05, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 19311203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).