2-cyclohexyl-N-[2-[[4-[3-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]cyclopropyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

C50H68N10O9S2 — CID 156820111

About 2-cyclohexyl-N-[2-[[4-[3-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]cyclopropyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

2-cyclohexyl-N-[2-[[4-[3-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]cyclopropyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 156820111) has the molecular formula C50H68N10O9S2 and a molecular weight of 1017.29 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-[[4-[3-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]cyclopropyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-cyclohexyl-N-[2-[[4-[3-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]cyclopropyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
• PubChem CID: 156820111
• Molecular Formula: C50H68N10O9S2
• Molecular Weight: 1017.29 g/mol
• Exact Mass: 1016.46
• IUPAC Name: 2-cyclohexyl-N-[2-[[4-[3-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]cyclopropyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
• SMILES: CN(CCNC(=O)C1(C2CC(c3cccc(C4CSC(NC(=O)CNC(=O)C5CCN(S(C)(=O)=O)C5C5CCCCC5)N4)c3)CCN2)CC1)CCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C50H68N10O9S2/c1-58(24-21-51-36-13-7-12-34-42(36)47(66)60(46(34)65)38-14-15-40(61)56-45(38)64)25-22-53-48(67)50(18-19-50)39-27-32(16-20-52-39)31-10-6-11-33(26-31)37-29-70-49(55-37)57-41(62)28-54-44(63)35-17-23-59(71(2,68)69)43(35)30-8-4-3-5-9-30/h6-7,10-13,26,30,32,35,37-39,43,49,51-52,55H,3-5,8-9,14-25,27-29H2,1-2H3,(H,53,67)(H,54,63)(H,57,62)(H,56,61,64)
• InChIKey: LEZFGLXHYJMQAD-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 247.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.29
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[2-[[4-[3-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]cyclopropyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The IUPAC name of 2-cyclohexyl-N-[2-[[4-[3-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]cyclopropyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 156820111) is 2-cyclohexyl-N-[2-[[4-[3-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]cyclopropyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

What is the SMILES notation for 2-cyclohexyl-N-[2-[[4-[3-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]cyclopropyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The canonical SMILES for 2-cyclohexyl-N-[2-[[4-[3-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]cyclopropyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is CN(CCNC(=O)C1(C2CC(c3cccc(C4CSC(NC(=O)CNC(=O)C5CCN(S(C)(=O)=O)C5C5CCCCC5)N4)c3)CCN2)CC1)CCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 2-cyclohexyl-N-[2-[[4-[3-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]cyclopropyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The InChIKey is LEZFGLXHYJMQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68N10O9S2/c1-58(24-21-51-36-13-7-12-34-42(36)47(66)60(46(34)65)38-14-15-40(61)56-45(38)64)25-22-53-48(67)50(18-19-50)39-27-32(16-20-52-39)31-10-6-11-33(26-31)37-29-70-49(55-37)57-41(62)28-54-44(63)35-17-23-59(71(2,68)69)43(35)30-8-4-3-5-9-30/h6-7,10-13,26,30,32,35,37-39,43,49,51-52,55H,3-5,8-9,14-25,27-29H2,1-2H3,(H,53,67)(H,54,63)(H,57,62)(H,56,61,64).

What are the key properties of 2-cyclohexyl-N-[2-[[4-[3-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]cyclopropyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?

2-cyclohexyl-N-[2-[[4-[3-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]cyclopropyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 1017.29 g/mol, XLogP of 1.99, 18 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-N-[2-[[4-[3-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]cyclopropyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 156820111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).