5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide

C41H48N10O8S — CID 154680966

IUPAC5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C41H48N10O8S/c1-60(58,59)29-7-4-26(5-8-29)44-37-35(36(42)53)43-20-33(46-37)50-15-2-3-27(23-50)45-38(54)25-14-16-48(22-25)21-24-12-17-49(18-13-24)28-6-9-30-31(19-28)41(57)51(40(30)56)32-10-11-34(52)47-39(32)55/h4-9,19-20,24-25,27,32H,2-3,10-18,21-23H2,1H3,(H2,42,53)(H,44,46)(H,45,54)(H,47,52,55)/t25?,27-,32?/m1/s1
InChIKeyZURNCIBLUSSBSJ-GIIOTAEPSA-N
MW840.96 g/mol
LogP1.45
Rot. Bonds11

About 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide

5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide (PubChem CID 154680966) has the molecular formula C41H48N10O8S and a molecular weight of 840.96 g/mol. Its IUPAC name is 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
PubChem CID154680966
Molecular FormulaC41H48N10O8S
Molecular Weight840.96 g/mol
Exact Mass840.34
IUPAC Name5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C41H48N10O8S/c1-60(58,59)29-7-4-26(5-8-29)44-37-35(36(42)53)43-20-33(46-37)50-15-2-3-27(23-50)45-38(54)25-14-16-48(22-25)21-24-12-17-49(18-13-24)28-6-9-30-31(19-28)41(57)51(40(30)56)32-10-11-34(52)47-39(32)55/h4-9,19-20,24-25,27,32H,2-3,10-18,21-23H2,1H3,(H2,42,53)(H,44,46)(H,45,54)(H,47,52,55)/t25?,27-,32?/m1/s1
InChIKeyZURNCIBLUSSBSJ-GIIOTAEPSA-N
XLogP1.45
TPSA237.41 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.96
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?
The IUPAC name of 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide (CID 154680966) is 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?
The canonical SMILES for 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide is CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)C3)cnc2C(N)=O)cc1.
What is the InChIKey of 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?
The InChIKey is ZURNCIBLUSSBSJ-GIIOTAEPSA-N. The full InChI is InChI=1S/C41H48N10O8S/c1-60(58,59)29-7-4-26(5-8-29)44-37-35(36(42)53)43-20-33(46-37)50-15-2-3-27(23-50)45-38(54)25-14-16-48(22-25)21-24-12-17-49(18-13-24)28-6-9-30-31(19-28)41(57)51(40(30)56)32-10-11-34(52)47-39(32)55/h4-9,19-20,24-25,27,32H,2-3,10-18,21-23H2,1H3,(H2,42,53)(H,44,46)(H,45,54)(H,47,52,55)/t25?,27-,32?/m1/s1.
What are the key properties of 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?
5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide has a molecular weight of 840.96 g/mol, XLogP of 1.45, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide is sourced from PubChem (CID 154680966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).