N-[(2S)-3-[[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]azetidine-1-carbonyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide

C44H49N7O11S2 — CID 156820082

About N-[(2S)-3-[[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]azetidine-1-carbonyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide

N-[(2S)-3-[[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]azetidine-1-carbonyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 156820082) has the molecular formula C44H49N7O11S2 and a molecular weight of 916.05 g/mol. Its IUPAC name is N-[(2S)-3-[[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]azetidine-1-carbonyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]azetidine-1-carbonyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
• PubChem CID: 156820082
• Molecular Formula: C44H49N7O11S2
• Molecular Weight: 916.05 g/mol
• Exact Mass: 915.29
• IUPAC Name: N-[(2S)-3-[[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]azetidine-1-carbonyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
• SMILES: CS(=O)(=O)N1CCC(C(=O)N[C@@H](COCc2ccc(C(=O)N3CC(CCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)cc2)C(=O)NC2NC(c3ccccc3)CS2)C1
• InChI: InChI=1S/C44H49N7O11S2/c1-64(59,60)50-18-16-30(22-50)38(53)45-32(39(54)48-44-46-33(25-63-44)28-6-3-2-4-7-28)24-61-23-26-10-12-29(13-11-26)41(56)49-20-27(21-49)17-19-62-35-9-5-8-31-37(35)43(58)51(42(31)57)34-14-15-36(52)47-40(34)55/h2-13,27,30,32-34,44,46H,14-25H2,1H3,(H,45,53)(H,48,54)(H,47,52,55)/t30?,32-,33?,34?,44?/m0/s1
• InChIKey: DPRYZAOHSXQVAA-GISCTELTSA-N
• XLogP: 1.39
• TPSA: 229.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.05
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]azetidine-1-carbonyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The IUPAC name of N-[(2S)-3-[[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]azetidine-1-carbonyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 156820082) is N-[(2S)-3-[[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]azetidine-1-carbonyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[(2S)-3-[[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]azetidine-1-carbonyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[(2S)-3-[[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]azetidine-1-carbonyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)N[C@@H](COCc2ccc(C(=O)N3CC(CCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)cc2)C(=O)NC2NC(c3ccccc3)CS2)C1.

What is the InChIKey of N-[(2S)-3-[[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]azetidine-1-carbonyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The InChIKey is DPRYZAOHSXQVAA-GISCTELTSA-N. The full InChI is InChI=1S/C44H49N7O11S2/c1-64(59,60)50-18-16-30(22-50)38(53)45-32(39(54)48-44-46-33(25-63-44)28-6-3-2-4-7-28)24-61-23-26-10-12-29(13-11-26)41(56)49-20-27(21-49)17-19-62-35-9-5-8-31-37(35)43(58)51(42(31)57)34-14-15-36(52)47-40(34)55/h2-13,27,30,32-34,44,46H,14-25H2,1H3,(H,45,53)(H,48,54)(H,47,52,55)/t30?,32-,33?,34?,44?/m0/s1.

What are the key properties of N-[(2S)-3-[[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]azetidine-1-carbonyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?

N-[(2S)-3-[[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]azetidine-1-carbonyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 916.05 g/mol, XLogP of 1.39, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]azetidine-1-carbonyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 156820082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).