N-[(Z)-1-(2-bromo-4,5-dimethoxyphenyl)-3-[3-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H27BrIN3O6S — CID 99679555

About N-[(Z)-1-(2-bromo-4,5-dimethoxyphenyl)-3-[3-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-bromo-4,5-dimethoxyphenyl)-3-[3-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99679555) has the molecular formula C34H27BrIN3O6S and a molecular weight of 812.48 g/mol. Its IUPAC name is N-[(Z)-1-(2-bromo-4,5-dimethoxyphenyl)-3-[3-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-bromo-4,5-dimethoxyphenyl)-3-[3-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 99679555
• Molecular Formula: C34H27BrIN3O6S
• Molecular Weight: 812.48 g/mol
• Exact Mass: 810.98
• IUPAC Name: N-[(Z)-1-(2-bromo-4,5-dimethoxyphenyl)-3-[3-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cc(Br)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4ccc(I)cc4)C3=O)c2)cc1OC
• InChI: InChI=1S/C34H27BrIN3O6S/c1-44-28-16-21(26(35)18-29(28)45-2)15-27(38-32(41)20-7-4-3-5-8-20)33(42)37-23-9-6-10-25(17-23)46-30-19-31(40)39(34(30)43)24-13-11-22(36)12-14-24/h3-18,30H,19H2,1-2H3,(H,37,42)(H,38,41)/b27-15-/t30-/m1/s1
• InChIKey: GPINFCBNZUDMJR-XLPYNYLBSA-N
• XLogP: 6.90
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.48
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-bromo-4,5-dimethoxyphenyl)-3-[3-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-bromo-4,5-dimethoxyphenyl)-3-[3-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 99679555) is N-[(Z)-1-(2-bromo-4,5-dimethoxyphenyl)-3-[3-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2-bromo-4,5-dimethoxyphenyl)-3-[3-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-bromo-4,5-dimethoxyphenyl)-3-[3-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cc(Br)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4ccc(I)cc4)C3=O)c2)cc1OC.

What is the InChIKey of N-[(Z)-1-(2-bromo-4,5-dimethoxyphenyl)-3-[3-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is GPINFCBNZUDMJR-XLPYNYLBSA-N. The full InChI is InChI=1S/C34H27BrIN3O6S/c1-44-28-16-21(26(35)18-29(28)45-2)15-27(38-32(41)20-7-4-3-5-8-20)33(42)37-23-9-6-10-25(17-23)46-30-19-31(40)39(34(30)43)24-13-11-22(36)12-14-24/h3-18,30H,19H2,1-2H3,(H,37,42)(H,38,41)/b27-15-/t30-/m1/s1.

What are the key properties of N-[(Z)-1-(2-bromo-4,5-dimethoxyphenyl)-3-[3-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2-bromo-4,5-dimethoxyphenyl)-3-[3-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 812.48 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-bromo-4,5-dimethoxyphenyl)-3-[3-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99679555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).