N-[2-[[4-[3-[2-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

C42H56N10O11S3 — CID 156819671

IUPACN-[2-[[4-[3-[2-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCN(CC(=O)NCCS(=O)(=O)CCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CC(c2cccc(C3CSC(NC(=O)CNC(=O)C4CCN(S(C)(=O)=O)C4)N3)c2)CCN1
InChIInChI=1S/C42H56N10O11S3/c1-50(23-36(55)45-15-18-66(62,63)17-14-43-30-8-4-7-29-37(30)41(59)52(40(29)58)32-9-10-34(53)48-39(32)57)33-20-26(11-13-44-33)25-5-3-6-27(19-25)31-24-64-42(47-31)49-35(54)21-46-38(56)28-12-16-51(22-28)65(2,60)61/h3-8,19,26,28,31-33,42-44,47H,9-18,20-24H2,1-2H3,(H,45,55)(H,46,56)(H,49,54)(H,48,53,57)
InChIKeyQLWLXDZBKYNTJI-UHFFFAOYSA-N
MW973.17 g/mol
LogP-1.37
Rot. Bonds18

About N-[2-[[4-[3-[2-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-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-dioxoisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 156819671) has the molecular formula C42H56N10O11S3 and a molecular weight of 973.17 g/mol. Its IUPAC name is N-[2-[[4-[3-[2-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[3-[2-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
PubChem CID156819671
Molecular FormulaC42H56N10O11S3
Molecular Weight973.17 g/mol
Exact Mass972.33
IUPAC NameN-[2-[[4-[3-[2-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCN(CC(=O)NCCS(=O)(=O)CCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CC(c2cccc(C3CSC(NC(=O)CNC(=O)C4CCN(S(C)(=O)=O)C4)N3)c2)CCN1
InChIInChI=1S/C42H56N10O11S3/c1-50(23-36(55)45-15-18-66(62,63)17-14-43-30-8-4-7-29-37(30)41(59)52(40(29)58)32-9-10-34(53)48-39(32)57)33-20-26(11-13-44-33)25-5-3-6-27(19-25)31-24-64-42(47-31)49-35(54)21-46-38(56)28-12-16-51(22-28)65(2,60)61/h3-8,19,26,28,31-33,42-44,47H,9-18,20-24H2,1-2H3,(H,45,55)(H,46,56)(H,49,54)(H,48,53,57)
InChIKeyQLWLXDZBKYNTJI-UHFFFAOYSA-N
XLogP-1.37
TPSA281.70 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.17
LogP ≤ 5-1.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[2-[[4-[3-[2-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-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-dioxoisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 156819671) is N-[2-[[4-[3-[2-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-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-dioxoisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-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-dioxoisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is CN(CC(=O)NCCS(=O)(=O)CCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is QLWLXDZBKYNTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N10O11S3/c1-50(23-36(55)45-15-18-66(62,63)17-14-43-30-8-4-7-29-37(30)41(59)52(40(29)58)32-9-10-34(53)48-39(32)57)33-20-26(11-13-44-33)25-5-3-6-27(19-25)31-24-64-42(47-31)49-35(54)21-46-38(56)28-12-16-51(22-28)65(2,60)61/h3-8,19,26,28,31-33,42-44,47H,9-18,20-24H2,1-2H3,(H,45,55)(H,46,56)(H,49,54)(H,48,53,57).
What are the key properties of N-[2-[[4-[3-[2-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-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-dioxoisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 973.17 g/mol, XLogP of -1.37, 18 rotatable bonds, 7 hydrogen bond donors, and 16 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-dioxoisoindol-4-yl]amino]ethylsulfonyl]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 156819671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).