3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid

C39H33N3O6S — CID 19309045

About 3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid

3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid (PubChem CID 19309045) has the molecular formula C39H33N3O6S and a molecular weight of 671.78 g/mol. Its IUPAC name is 3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
• PubChem CID: 19309045
• Molecular Formula: C39H33N3O6S
• Molecular Weight: 671.78 g/mol
• Exact Mass: 671.21
• IUPAC Name: 3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
• SMILES: COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cc(C(=O)O)ccc3C)c3ccccc3)c2)cc1
• InChI: InChI=1S/C39H33N3O6S/c1-25-16-19-29(39(46)47)23-33(25)41-38(45)35(27-10-5-3-6-11-27)49-32-15-9-14-30(24-32)40-37(44)34(22-26-17-20-31(48-2)21-18-26)42-36(43)28-12-7-4-8-13-28/h3-24,35H,1-2H3,(H,40,44)(H,41,45)(H,42,43)(H,46,47)/b34-22+
• InChIKey: HUZMLEYEBOUHBI-PPOKSSTKSA-N
• XLogP: 7.58
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.78
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid?

The IUPAC name of 3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid (CID 19309045) is 3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid.

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

The canonical SMILES for 3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cc(C(=O)O)ccc3C)c3ccccc3)c2)cc1.

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

The InChIKey is HUZMLEYEBOUHBI-PPOKSSTKSA-N. The full InChI is InChI=1S/C39H33N3O6S/c1-25-16-19-29(39(46)47)23-33(25)41-38(45)35(27-10-5-3-6-11-27)49-32-15-9-14-30(24-32)40-37(44)34(22-26-17-20-31(48-2)21-18-26)42-36(43)28-12-7-4-8-13-28/h3-24,35H,1-2H3,(H,40,44)(H,41,45)(H,42,43)(H,46,47)/b34-22+.

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

3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid has a molecular weight of 671.78 g/mol, XLogP of 7.58, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 19309045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).