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

C46H72N8O10S2 — CID 169316827

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

N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylcarbamoyl]cyclohexyl]methoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169316827) has the molecular formula C46H72N8O10S2 and a molecular weight of 961.26 g/mol. Its IUPAC name is N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylcarbamoyl]cyclohexyl]methoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylcarbamoyl]cyclohexyl]methoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
• PubChem CID: 169316827
• Molecular Formula: C46H72N8O10S2
• Molecular Weight: 961.26 g/mol
• Exact Mass: 960.48
• IUPAC Name: N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylcarbamoyl]cyclohexyl]methoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
• SMILES: CS(=O)(=O)N1CCC(C(=O)N[C@@H](COCC2CCC(C(=O)NCCC3CCN(C4CCC5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5C4)CC3)CC2)C(=O)NC2NC(C3CCCCC3)CS2)C1
• InChI: InChI=1S/C46H72N8O10S2/c1-66(62,63)53-22-18-32(24-53)41(57)48-36(42(58)51-46-49-37(27-65-46)30-5-3-2-4-6-30)26-64-25-29-7-9-31(10-8-29)40(56)47-19-15-28-16-20-52(21-17-28)33-11-12-34-35(23-33)45(61)54(44(34)60)38-13-14-39(55)50-43(38)59/h28-38,46,49H,2-27H2,1H3,(H,47,56)(H,48,57)(H,51,58)(H,50,55,59)/t29?,31?,32?,33?,34?,35?,36-,37?,38?,46?/m0/s1
• InChIKey: JORHTTREXDHCOW-FUVWQQOUSA-N
• XLogP: 1.44
• TPSA: 232.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.26
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	5
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)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylcarbamoyl]cyclohexyl]methoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The IUPAC name of N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylcarbamoyl]cyclohexyl]methoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169316827) is N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylcarbamoyl]cyclohexyl]methoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.

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

The canonical SMILES for N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylcarbamoyl]cyclohexyl]methoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)N[C@@H](COCC2CCC(C(=O)NCCC3CCN(C4CCC5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5C4)CC3)CC2)C(=O)NC2NC(C3CCCCC3)CS2)C1.

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

The InChIKey is JORHTTREXDHCOW-FUVWQQOUSA-N. The full InChI is InChI=1S/C46H72N8O10S2/c1-66(62,63)53-22-18-32(24-53)41(57)48-36(42(58)51-46-49-37(27-65-46)30-5-3-2-4-6-30)26-64-25-29-7-9-31(10-8-29)40(56)47-19-15-28-16-20-52(21-17-28)33-11-12-34-35(23-33)45(61)54(44(34)60)38-13-14-39(55)50-43(38)59/h28-38,46,49H,2-27H2,1H3,(H,47,56)(H,48,57)(H,51,58)(H,50,55,59)/t29?,31?,32?,33?,34?,35?,36-,37?,38?,46?/m0/s1.

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

N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylcarbamoyl]cyclohexyl]methoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 961.26 g/mol, XLogP of 1.44, 16 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]-3-[[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]ethylcarbamoyl]cyclohexyl]methoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169316827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).