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

C39H61N9O8S2 — CID 169316858

IUPACN-[2-[[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCC(=O)NC2NC(C3CCCC(C4CCNC(N5CCN(C6CCC7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7C6)CC5)C4)C3)CS2)C1
InChIInChI=1S/C39H61N9O8S2/c1-58(55,56)47-12-10-26(21-47)35(51)41-20-34(50)44-39-42-30(22-57-39)25-4-2-3-23(17-25)24-9-11-40-32(18-24)46-15-13-45(14-16-46)27-5-6-28-29(19-27)38(54)48(37(28)53)31-7-8-33(49)43-36(31)52/h23-32,39-40,42H,2-22H2,1H3,(H,41,51)(H,44,50)(H,43,49,52)
InChIKeyNBHCFTKYKZUNER-UHFFFAOYSA-N
MW848.11 g/mol
LogP-0.80
Rot. Bonds10

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

N-[2-[[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169316858) has the molecular formula C39H61N9O8S2 and a molecular weight of 848.11 g/mol. Its IUPAC name is N-[2-[[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
PubChem CID169316858
Molecular FormulaC39H61N9O8S2
Molecular Weight848.11 g/mol
Exact Mass847.41
IUPAC NameN-[2-[[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCC(=O)NC2NC(C3CCCC(C4CCNC(N5CCN(C6CCC7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7C6)CC5)C4)C3)CS2)C1
InChIInChI=1S/C39H61N9O8S2/c1-58(55,56)47-12-10-26(21-47)35(51)41-20-34(50)44-39-42-30(22-57-39)25-4-2-3-23(17-25)24-9-11-40-32(18-24)46-15-13-45(14-16-46)27-5-6-28-29(19-27)38(54)48(37(28)53)31-7-8-33(49)43-36(31)52/h23-32,39-40,42H,2-22H2,1H3,(H,41,51)(H,44,50)(H,43,49,52)
InChIKeyNBHCFTKYKZUNER-UHFFFAOYSA-N
XLogP-0.80
TPSA209.67 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.11
LogP ≤ 5-0.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[2-[[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169316858) is N-[2-[[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCC(=O)NC2NC(C3CCCC(C4CCNC(N5CCN(C6CCC7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7C6)CC5)C4)C3)CS2)C1.
What is the InChIKey of N-[2-[[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is NBHCFTKYKZUNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61N9O8S2/c1-58(55,56)47-12-10-26(21-47)35(51)41-20-34(50)44-39-42-30(22-57-39)25-4-2-3-23(17-25)24-9-11-40-32(18-24)46-15-13-45(14-16-46)27-5-6-28-29(19-27)38(54)48(37(28)53)31-7-8-33(49)43-36(31)52/h23-32,39-40,42H,2-22H2,1H3,(H,41,51)(H,44,50)(H,43,49,52).
What are the key properties of N-[2-[[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
N-[2-[[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 848.11 g/mol, XLogP of -0.80, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169316858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).