3-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid

C40H34ClN3O5S — CID 19311338

About 3-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid

3-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid (PubChem CID 19311338) has the molecular formula C40H34ClN3O5S and a molecular weight of 704.25 g/mol. Its IUPAC name is 3-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid
• PubChem CID: 19311338
• Molecular Formula: C40H34ClN3O5S
• Molecular Weight: 704.25 g/mol
• Exact Mass: 703.19
• IUPAC Name: 3-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid
• SMILES: CC(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cc(C(=O)O)ccc3Cl)c3ccccc3)c2)cc1
• InChI: InChI=1S/C40H34ClN3O5S/c1-25(2)27-18-16-26(17-19-27)22-35(44-37(45)29-12-7-4-8-13-29)38(46)42-31-14-9-15-32(24-31)50-36(28-10-5-3-6-11-28)39(47)43-34-23-30(40(48)49)20-21-33(34)41/h3-25,36H,1-2H3,(H,42,46)(H,43,47)(H,44,45)(H,48,49)/b35-22+
• InChIKey: XMEZFOMUJNNIOJ-FADJLKOXSA-N
• XLogP: 9.04
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.25
LogP ≤ 5	9.04
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 3-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid?

The IUPAC name of 3-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid (CID 19311338) is 3-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid.

What is the SMILES notation for 3-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid?

The canonical SMILES for 3-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid is CC(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cc(C(=O)O)ccc3Cl)c3ccccc3)c2)cc1.

What is the InChIKey of 3-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid?

The InChIKey is XMEZFOMUJNNIOJ-FADJLKOXSA-N. The full InChI is InChI=1S/C40H34ClN3O5S/c1-25(2)27-18-16-26(17-19-27)22-35(44-37(45)29-12-7-4-8-13-29)38(46)42-31-14-9-15-32(24-31)50-36(28-10-5-3-6-11-28)39(47)43-34-23-30(40(48)49)20-21-33(34)41/h3-25,36H,1-2H3,(H,42,46)(H,43,47)(H,44,45)(H,48,49)/b35-22+.

What are the key properties of 3-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid?

3-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid has a molecular weight of 704.25 g/mol, XLogP of 9.04, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 19311338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).