5-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid

C38H31N3O7S — CID 22187031

About 5-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid

5-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid (PubChem CID 22187031) has the molecular formula C38H31N3O7S and a molecular weight of 673.75 g/mol. Its IUPAC name is 5-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 22187031
• Molecular Formula: C38H31N3O7S
• Molecular Weight: 673.75 g/mol
• Exact Mass: 673.19
• IUPAC Name: 5-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
• SMILES: COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc(O)c(C(=O)O)c3)c3ccccc3)cc2)c1
• InChI: InChI=1S/C38H31N3O7S/c1-48-29-14-8-9-24(21-29)22-32(41-35(43)26-12-6-3-7-13-26)36(44)39-27-15-18-30(19-16-27)49-34(25-10-4-2-5-11-25)37(45)40-28-17-20-33(42)31(23-28)38(46)47/h2-23,34,42H,1H3,(H,39,44)(H,40,45)(H,41,43)(H,46,47)/b32-22-
• InChIKey: WINIOMOVRGMDBN-JDCMOKTRSA-N
• XLogP: 6.98
• TPSA: 154.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.75
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid (CID 22187031) is 5-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid.

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

The canonical SMILES for 5-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc(O)c(C(=O)O)c3)c3ccccc3)cc2)c1.

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

The InChIKey is WINIOMOVRGMDBN-JDCMOKTRSA-N. The full InChI is InChI=1S/C38H31N3O7S/c1-48-29-14-8-9-24(21-29)22-32(41-35(43)26-12-6-3-7-13-26)36(44)39-27-15-18-30(19-16-27)49-34(25-10-4-2-5-11-25)37(45)40-28-17-20-33(42)31(23-28)38(46)47/h2-23,34,42H,1H3,(H,39,44)(H,40,45)(H,41,43)(H,46,47)/b32-22-.

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

5-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 673.75 g/mol, XLogP of 6.98, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 22187031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).