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

C40H64N8O12S3 — CID 169316933

About N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethylsulfonyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169316933) has the molecular formula C40H64N8O12S3 and a molecular weight of 945.20 g/mol. Its IUPAC name is N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethylsulfonyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
• PubChem CID: 169316933
• Molecular Formula: C40H64N8O12S3
• Molecular Weight: 945.20 g/mol
• Exact Mass: 944.38
• IUPAC Name: N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
• SMILES: CS(=O)(=O)N1CCC(C(=O)N[C@@H](CCOCCCC(=O)NCCS(=O)(=O)CCNC2CCCC3C(=O)N(C4CCC(=O)NC4=O)C(=O)C23)C(=O)NC2NC(C3CCCCC3)CS2)C1
• InChI: InChI=1S/C40H64N8O12S3/c1-62(56,57)47-18-14-26(23-47)35(51)43-29(36(52)46-40-44-30(24-61-40)25-7-3-2-4-8-25)15-20-60-19-6-11-32(49)42-17-22-63(58,59)21-16-41-28-10-5-9-27-34(28)39(55)48(38(27)54)31-12-13-33(50)45-37(31)53/h25-31,34,40-41,44H,2-24H2,1H3,(H,42,49)(H,43,51)(H,46,52)(H,45,50,53)/t26?,27?,28?,29-,30?,31?,34?,40?/m0/s1
• InChIKey: POYLVBCQRKOICB-VVKFTLRZSA-N
• XLogP: -1.30
• TPSA: 275.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.20
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethylsulfonyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169316933) is N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethylsulfonyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethylsulfonyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)N[C@@H](CCOCCCC(=O)NCCS(=O)(=O)CCNC2CCCC3C(=O)N(C4CCC(=O)NC4=O)C(=O)C23)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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The InChIKey is POYLVBCQRKOICB-VVKFTLRZSA-N. The full InChI is InChI=1S/C40H64N8O12S3/c1-62(56,57)47-18-14-26(23-47)35(51)43-29(36(52)46-40-44-30(24-61-40)25-7-3-2-4-8-25)15-20-60-19-6-11-32(49)42-17-22-63(58,59)21-16-41-28-10-5-9-27-34(28)39(55)48(38(27)54)31-12-13-33(50)45-37(31)53/h25-31,34,40-41,44H,2-24H2,1H3,(H,42,49)(H,43,51)(H,46,52)(H,45,50,53)/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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethylsulfonyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 945.20 g/mol, XLogP of -1.30, 21 rotatable bonds, 6 hydrogen bond donors, and 15 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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-4-oxobutoxy]-1-oxobutan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169316933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).