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

C46H73N9O10S2 — CID 169316864

About N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]methyl]piperidin-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-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169316864) has the molecular formula C46H73N9O10S2 and a molecular weight of 976.28 g/mol. Its IUPAC name is N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]methyl]piperidin-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-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
• PubChem CID: 169316864
• Molecular Formula: C46H73N9O10S2
• Molecular Weight: 976.28 g/mol
• Exact Mass: 975.49
• IUPAC Name: N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
• SMILES: CS(=O)(=O)N1CCC(C(=O)N[C@@H](CCOCCCC(=O)N2CCC(CN3CCN(C4CCC5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5C4)CC3)CC2)C(=O)NC2NC(C3CCCCC3)CS2)C1
• InChI: InChI=1S/C46H73N9O10S2/c1-67(63,64)54-19-15-32(28-54)41(58)47-36(42(59)50-46-48-37(29-66-46)31-6-3-2-4-7-31)16-25-65-24-5-8-40(57)53-17-13-30(14-18-53)27-51-20-22-52(23-21-51)33-9-10-34-35(26-33)45(62)55(44(34)61)38-11-12-39(56)49-43(38)60/h30-38,46,48H,2-29H2,1H3,(H,47,58)(H,50,59)(H,49,56,60)/t32?,33?,34?,35?,36-,37?,38?,46?/m0/s1
• InChIKey: VCSOZAKCIZQCPA-PKMCPTBQSA-N
• XLogP: 0.44
• TPSA: 227.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.28
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]methyl]piperidin-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-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169316864) is N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]methyl]piperidin-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-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]methyl]piperidin-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-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)N[C@@H](CCOCCCC(=O)N2CCC(CN3CCN(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]-4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The InChIKey is VCSOZAKCIZQCPA-PKMCPTBQSA-N. The full InChI is InChI=1S/C46H73N9O10S2/c1-67(63,64)54-19-15-32(28-54)41(58)47-36(42(59)50-46-48-37(29-66-46)31-6-3-2-4-7-31)16-25-65-24-5-8-40(57)53-17-13-30(14-18-53)27-51-20-22-52(23-21-51)33-9-10-34-35(26-33)45(62)55(44(34)61)38-11-12-39(56)49-43(38)60/h30-38,46,48H,2-29H2,1H3,(H,47,58)(H,50,59)(H,49,56,60)/t32?,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]-4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]methyl]piperidin-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-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 976.28 g/mol, XLogP of 0.44, 17 rotatable bonds, 4 hydrogen bond donors, and 14 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-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169316864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).