N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxymethyl]azetidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide

C40H61N7O11S2 — CID 169317005

About N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxymethyl]azetidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide

N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxymethyl]azetidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169317005) has the molecular formula C40H61N7O11S2 and a molecular weight of 880.10 g/mol. Its IUPAC name is N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxymethyl]azetidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxymethyl]azetidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
• PubChem CID: 169317005
• Molecular Formula: C40H61N7O11S2
• Molecular Weight: 880.10 g/mol
• Exact Mass: 879.39
• IUPAC Name: N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxymethyl]azetidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
• SMILES: CS(=O)(=O)N1CCC(C(=O)N[C@@H](CCOCCCC(=O)N2CC(COC3CCCC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)C2)C(=O)NC2NC(C3CCCCC3)CS2)C1
• InChI: InChI=1S/C40H61N7O11S2/c1-60(55,56)46-16-14-26(21-46)35(50)41-28(36(51)44-40-42-29(23-59-40)25-7-3-2-4-8-25)15-18-57-17-6-11-33(49)45-19-24(20-45)22-58-31-10-5-9-27-34(31)39(54)47(38(27)53)30-12-13-32(48)43-37(30)52/h24-31,34,40,42H,2-23H2,1H3,(H,41,50)(H,44,51)(H,43,48,52)/t26?,27?,28-,29?,30?,31?,34?,40?/m0/s1
• InChIKey: JSMSWKUYZHQTTH-VDTOHFGASA-N
• XLogP: 0.06
• TPSA: 229.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.10
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxymethyl]azetidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The IUPAC name of N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxymethyl]azetidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169317005) is N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxymethyl]azetidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxymethyl]azetidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxymethyl]azetidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)N[C@@H](CCOCCCC(=O)N2CC(COC3CCCC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)C2)C(=O)NC2NC(C3CCCCC3)CS2)C1.

What is the InChIKey of N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxymethyl]azetidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The InChIKey is JSMSWKUYZHQTTH-VDTOHFGASA-N. The full InChI is InChI=1S/C40H61N7O11S2/c1-60(55,56)46-16-14-26(21-46)35(50)41-28(36(51)44-40-42-29(23-59-40)25-7-3-2-4-8-25)15-18-57-17-6-11-33(49)45-19-24(20-45)22-58-31-10-5-9-27-34(31)39(54)47(38(27)53)30-12-13-32(48)43-37(30)52/h24-31,34,40,42H,2-23H2,1H3,(H,41,50)(H,44,51)(H,43,48,52)/t26?,27?,28-,29?,30?,31?,34?,40?/m0/s1.

What are the key properties of N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxymethyl]azetidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?

N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxymethyl]azetidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 880.10 g/mol, XLogP of 0.06, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]oxymethyl]azetidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169317005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).