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

C43H70N10O9S2 — CID 169316845

IUPACN-[2-[[4-[3-[2-[[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCN(CC(=O)NCCCCCNC1CCC2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2C1)C1CC(C2CCCC(C3CSC(NC(=O)CNC(=O)C4CCN(S(C)(=O)=O)C4)N3)C2)CCN1
InChIInChI=1S/C43H70N10O9S2/c1-51(24-38(56)46-16-5-3-4-15-44-30-9-10-31-32(21-30)42(60)53(41(31)59)34-11-12-36(54)49-40(34)58)35-20-27(13-17-45-35)26-7-6-8-28(19-26)33-25-63-43(48-33)50-37(55)22-47-39(57)29-14-18-52(23-29)64(2,61)62/h26-35,43-45,48H,3-25H2,1-2H3,(H,46,56)(H,47,57)(H,50,55)(H,49,54,58)
InChIKeyVUECSWDYSXBAEM-UHFFFAOYSA-N
MW935.23 g/mol
LogP-0.61
Rot. Bonds18

About N-[2-[[4-[3-[2-[[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169316845) has the molecular formula C43H70N10O9S2 and a molecular weight of 935.23 g/mol. Its IUPAC name is N-[2-[[4-[3-[2-[[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[3-[2-[[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
PubChem CID169316845
Molecular FormulaC43H70N10O9S2
Molecular Weight935.23 g/mol
Exact Mass934.48
IUPAC NameN-[2-[[4-[3-[2-[[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCN(CC(=O)NCCCCCNC1CCC2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2C1)C1CC(C2CCCC(C3CSC(NC(=O)CNC(=O)C4CCN(S(C)(=O)=O)C4)N3)C2)CCN1
InChIInChI=1S/C43H70N10O9S2/c1-51(24-38(56)46-16-5-3-4-15-44-30-9-10-31-32(21-30)42(60)53(41(31)59)34-11-12-36(54)49-40(34)58)35-20-27(13-17-45-35)26-7-6-8-28(19-26)33-25-63-43(48-33)50-37(55)22-47-39(57)29-14-18-52(23-29)64(2,61)62/h26-35,43-45,48H,3-25H2,1-2H3,(H,46,56)(H,47,57)(H,50,55)(H,49,54,58)
InChIKeyVUECSWDYSXBAEM-UHFFFAOYSA-N
XLogP-0.61
TPSA247.56 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.23
LogP ≤ 5-0.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-[2-[[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169316845) is N-[2-[[4-[3-[2-[[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is CN(CC(=O)NCCCCCNC1CCC2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2C1)C1CC(C2CCCC(C3CSC(NC(=O)CNC(=O)C4CCN(S(C)(=O)=O)C4)N3)C2)CCN1.
What is the InChIKey of N-[2-[[4-[3-[2-[[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is VUECSWDYSXBAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70N10O9S2/c1-51(24-38(56)46-16-5-3-4-15-44-30-9-10-31-32(21-30)42(60)53(41(31)59)34-11-12-36(54)49-40(34)58)35-20-27(13-17-45-35)26-7-6-8-28(19-26)33-25-63-43(48-33)50-37(55)22-47-39(57)29-14-18-52(23-29)64(2,61)62/h26-35,43-45,48H,3-25H2,1-2H3,(H,46,56)(H,47,57)(H,50,55)(H,49,54,58).
What are the key properties of N-[2-[[4-[3-[2-[[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 935.23 g/mol, XLogP of -0.61, 18 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-[2-[[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169316845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).