5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid

C36H35N3O9S — CID 19314158

About 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid

5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid (PubChem CID 19314158) has the molecular formula C36H35N3O9S and a molecular weight of 685.76 g/mol. Its IUPAC name is 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
• PubChem CID: 19314158
• Molecular Formula: C36H35N3O9S
• Molecular Weight: 685.76 g/mol
• Exact Mass: 685.21
• IUPAC Name: 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(O)c(C(=O)O)c1
• InChI: InChI=1S/C36H35N3O9S/c1-5-32(35(43)38-24-14-15-28(40)26(19-24)36(44)45)49-25-13-9-12-23(18-25)37-34(42)27(39-33(41)21-10-7-6-8-11-21)16-22-17-30(47-3)31(48-4)20-29(22)46-2/h6-20,32,40H,5H2,1-4H3,(H,37,42)(H,38,43)(H,39,41)(H,44,45)/b27-16+
• InChIKey: ZRKPUVZSGGUSKK-JVWAILMASA-N
• XLogP: 6.04
• TPSA: 172.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.76
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid (CID 19314158) is 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid is CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(O)c(C(=O)O)c1.

What is the InChIKey of 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid?

The InChIKey is ZRKPUVZSGGUSKK-JVWAILMASA-N. The full InChI is InChI=1S/C36H35N3O9S/c1-5-32(35(43)38-24-14-15-28(40)26(19-24)36(44)45)49-25-13-9-12-23(18-25)37-34(42)27(39-33(41)21-10-7-6-8-11-21)16-22-17-30(47-3)31(48-4)20-29(22)46-2/h6-20,32,40H,5H2,1-4H3,(H,37,42)(H,38,43)(H,39,41)(H,44,45)/b27-16+.

What are the key properties of 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid?

5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid has a molecular weight of 685.76 g/mol, XLogP of 6.04, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 19314158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).