N-[2-[[4-[3-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

C48H78N8O9S2 — CID 169316807

IUPACN-[2-[[4-[3-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCC(=O)NC2NC(C3CCCC(C4CCCC(CNC(=O)CCCCCCCCCCNC5CCC6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6C5)C4)C3)CS2)C1
InChIInChI=1S/C48H78N8O9S2/c1-67(64,65)55-23-21-35(29-55)44(60)51-28-43(59)54-48-52-39(30-66-48)34-15-11-14-33(25-34)32-13-10-12-31(24-32)27-50-41(57)16-8-6-4-2-3-5-7-9-22-49-36-17-18-37-38(26-36)47(63)56(46(37)62)40-19-20-42(58)53-45(40)61/h31-40,48-49,52H,2-30H2,1H3,(H,50,57)(H,51,60)(H,54,59)(H,53,58,61)
InChIKeyYZGFJJVMEVKHIW-UHFFFAOYSA-N
MW975.33 g/mol
LogP3.28
Rot. Bonds22

About N-[2-[[4-[3-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

N-[2-[[4-[3-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169316807) has the molecular formula C48H78N8O9S2 and a molecular weight of 975.33 g/mol. Its IUPAC name is N-[2-[[4-[3-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[3-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
PubChem CID169316807
Molecular FormulaC48H78N8O9S2
Molecular Weight975.33 g/mol
Exact Mass974.53
IUPAC NameN-[2-[[4-[3-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCC(=O)NC2NC(C3CCCC(C4CCCC(CNC(=O)CCCCCCCCCCNC5CCC6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6C5)C4)C3)CS2)C1
InChIInChI=1S/C48H78N8O9S2/c1-67(64,65)55-23-21-35(29-55)44(60)51-28-43(59)54-48-52-39(30-66-48)34-15-11-14-33(25-34)32-13-10-12-31(24-32)27-50-41(57)16-8-6-4-2-3-5-7-9-22-49-36-17-18-37-38(26-36)47(63)56(46(37)62)40-19-20-42(58)53-45(40)61/h31-40,48-49,52H,2-30H2,1H3,(H,50,57)(H,51,60)(H,54,59)(H,53,58,61)
InChIKeyYZGFJJVMEVKHIW-UHFFFAOYSA-N
XLogP3.28
TPSA232.29 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.33
LogP ≤ 53.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[[4-[3-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoylamino]methyl]cyclohexyl]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-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[[4-[3-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169316807) is N-[2-[[4-[3-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[3-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[[4-[3-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCC(=O)NC2NC(C3CCCC(C4CCCC(CNC(=O)CCCCCCCCCCNC5CCC6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6C5)C4)C3)CS2)C1.
What is the InChIKey of N-[2-[[4-[3-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is YZGFJJVMEVKHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H78N8O9S2/c1-67(64,65)55-23-21-35(29-55)44(60)51-28-43(59)54-48-52-39(30-66-48)34-15-11-14-33(25-34)32-13-10-12-31(24-32)27-50-41(57)16-8-6-4-2-3-5-7-9-22-49-36-17-18-37-38(26-36)47(63)56(46(37)62)40-19-20-42(58)53-45(40)61/h31-40,48-49,52H,2-30H2,1H3,(H,50,57)(H,51,60)(H,54,59)(H,53,58,61).
What are the key properties of N-[2-[[4-[3-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
N-[2-[[4-[3-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 975.33 g/mol, XLogP of 3.28, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoylamino]methyl]cyclohexyl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169316807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).