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

C43H71N11O9S2 — CID 169316840

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

N-[2-[[4-[3-[2-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169316840) has the molecular formula C43H71N11O9S2 and a molecular weight of 950.24 g/mol. Its IUPAC name is N-[2-[[4-[3-[2-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[3-[2-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
• PubChem CID: 169316840
• Molecular Formula: C43H71N11O9S2
• Molecular Weight: 950.24 g/mol
• Exact Mass: 949.49
• IUPAC Name: N-[2-[[4-[3-[2-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
• SMILES: CN(CCNC(=O)CN(C)C1CC(C2CCCC(C3CSC(NC(=O)CNC(=O)C4CCN(S(C)(=O)=O)C4)N3)C2)CCN1)CCNC1CCCC2C(=O)N(C3CCC(=O)NC3=O)C(=O)C12
• InChI: InChI=1S/C43H71N11O9S2/c1-51(18-15-44-31-9-5-8-30-38(31)42(61)54(41(30)60)33-10-11-35(55)49-40(33)59)19-16-46-37(57)24-52(2)34-21-27(12-14-45-34)26-6-4-7-28(20-26)32-25-64-43(48-32)50-36(56)22-47-39(58)29-13-17-53(23-29)65(3,62)63/h26-34,38,43-45,48H,4-25H2,1-3H3,(H,46,57)(H,47,58)(H,50,56)(H,49,55,59)
• InChIKey: NRLUCWMULVFUAP-UHFFFAOYSA-N
• XLogP: -1.85
• TPSA: 250.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.24
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-[2-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The IUPAC name of N-[2-[[4-[3-[2-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169316840) is N-[2-[[4-[3-[2-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

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

The canonical SMILES for N-[2-[[4-[3-[2-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is CN(CCNC(=O)CN(C)C1CC(C2CCCC(C3CSC(NC(=O)CNC(=O)C4CCN(S(C)(=O)=O)C4)N3)C2)CCN1)CCNC1CCCC2C(=O)N(C3CCC(=O)NC3=O)C(=O)C12.

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

The InChIKey is NRLUCWMULVFUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H71N11O9S2/c1-51(18-15-44-31-9-5-8-30-38(31)42(61)54(41(30)60)33-10-11-35(55)49-40(33)59)19-16-46-37(57)24-52(2)34-21-27(12-14-45-34)26-6-4-7-28(20-26)32-25-64-43(48-32)50-36(56)22-47-39(58)29-13-17-53(23-29)65(3,62)63/h26-34,38,43-45,48H,4-25H2,1-3H3,(H,46,57)(H,47,58)(H,50,56)(H,49,55,59).

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

N-[2-[[4-[3-[2-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 950.24 g/mol, XLogP of -1.85, 18 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[3-[2-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169316840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).