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

C43H68N8O10S2 — CID 169317113

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

N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylamino]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169317113) has the molecular formula C43H68N8O10S2 and a molecular weight of 921.20 g/mol. Its IUPAC name is N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylamino]-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-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylamino]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
• PubChem CID: 169317113
• Molecular Formula: C43H68N8O10S2
• Molecular Weight: 921.20 g/mol
• Exact Mass: 920.45
• IUPAC Name: N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylamino]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
• SMILES: CS(=O)(=O)N1CCC(C(=O)N[C@@H](CCOCCCC(=O)NCCC2CCN(C3CCC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4C3)CC2)C(=O)NC2NC(C3CCCCC3)CS2)C1
• InChI: InChI=1S/C43H68N8O10S2/c1-63(59,60)50-21-16-29(25-50)38(54)45-33(39(55)48-43-46-34(26-62-43)28-6-3-2-4-7-28)17-23-61-22-5-8-36(52)44-18-13-27-14-19-49(20-15-27)30-9-10-31-32(24-30)42(58)51(41(31)57)35-11-12-37(53)47-40(35)56/h27-35,43,46H,2-26H2,1H3,(H,44,52)(H,45,54)(H,48,55)(H,47,53,56)/t29?,30?,31?,32?,33-,34?,35?,43?/m0/s1
• InChIKey: CGRBMMHCWYQRLX-KOELXEPNSA-N
• XLogP: 0.80
• TPSA: 232.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.20
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	5
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-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylamino]-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-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylamino]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169317113) is N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylamino]-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-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylamino]-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-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylamino]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)N[C@@H](CCOCCCC(=O)NCCC2CCN(C3CCC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4C3)CC2)C(=O)NC2NC(C3CCCCC3)CS2)C1.

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

The InChIKey is CGRBMMHCWYQRLX-KOELXEPNSA-N. The full InChI is InChI=1S/C43H68N8O10S2/c1-63(59,60)50-21-16-29(25-50)38(54)45-33(39(55)48-43-46-34(26-62-43)28-6-3-2-4-7-28)17-23-61-22-5-8-36(52)44-18-13-27-14-19-49(20-15-27)30-9-10-31-32(24-30)42(58)51(41(31)57)35-11-12-37(53)47-40(35)56/h27-35,43,46H,2-26H2,1H3,(H,44,52)(H,45,54)(H,48,55)(H,47,53,56)/t29?,30?,31?,32?,33-,34?,35?,43?/m0/s1.

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

N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylamino]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 921.20 g/mol, XLogP of 0.80, 18 rotatable bonds, 5 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-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylamino]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169317113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).