4-[(3S)-3-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

C36H31N3O9S — CID 124656929

About 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

4-[(3S)-3-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 124656929) has the molecular formula C36H31N3O9S and a molecular weight of 681.72 g/mol. Its IUPAC name is 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
• PubChem CID: 124656929
• Molecular Formula: C36H31N3O9S
• Molecular Weight: 681.72 g/mol
• Exact Mass: 681.18
• IUPAC Name: 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
• SMILES: COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@H]3CC(=O)N(c4ccc(C(=O)O)cc4)C3=O)c2)cc(OC)c1OC
• InChI: InChI=1S/C36H31N3O9S/c1-46-28-17-21(18-29(47-2)32(28)48-3)16-27(38-33(41)22-8-5-4-6-9-22)34(42)37-24-10-7-11-26(19-24)49-30-20-31(40)39(35(30)43)25-14-12-23(13-15-25)36(44)45/h4-19,30H,20H2,1-3H3,(H,37,42)(H,38,41)(H,44,45)/b27-16+/t30-/m0/s1
• InChIKey: AURKPAYKPQFGBS-JGAIACPSSA-N
• XLogP: 5.24
• TPSA: 160.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.72
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?

The IUPAC name of 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 124656929) is 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

What is the SMILES notation for 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?

The canonical SMILES for 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@H]3CC(=O)N(c4ccc(C(=O)O)cc4)C3=O)c2)cc(OC)c1OC.

What is the InChIKey of 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?

The InChIKey is AURKPAYKPQFGBS-JGAIACPSSA-N. The full InChI is InChI=1S/C36H31N3O9S/c1-46-28-17-21(18-29(47-2)32(28)48-3)16-27(38-33(41)22-8-5-4-6-9-22)34(42)37-24-10-7-11-26(19-24)49-30-20-31(40)39(35(30)43)25-14-12-23(13-15-25)36(44)45/h4-19,30H,20H2,1-3H3,(H,37,42)(H,38,41)(H,44,45)/b27-16+/t30-/m0/s1.

What are the key properties of 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?

4-[(3S)-3-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 681.72 g/mol, XLogP of 5.24, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 124656929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).