N-[3-[[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]methyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

C44H43N7O11S2 — CID 156819679

IUPACN-[3-[[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]methyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
SMILESCS(=O)(=O)n1ccc(C(=O)NC(COCc2ccc(CNC(=O)CCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)C(=O)Nc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C44H43N7O11S2/c1-64(59,60)50-20-19-30(23-50)39(54)46-32(40(55)49-44-47-33(26-63-44)29-8-3-2-4-9-29)25-61-24-28-15-13-27(14-16-28)22-45-36(52)12-5-6-21-62-35-11-7-10-31-38(35)43(58)51(42(31)57)34-17-18-37(53)48-41(34)56/h2-4,7-11,13-16,19-20,23,26,32,34H,5-6,12,17-18,21-22,24-25H2,1H3,(H,45,52)(H,46,54)(H,47,49,55)(H,48,53,56)
InChIKeyQBGYOOVEFMLERU-UHFFFAOYSA-N
MW910.00 g/mol
LogP3.64
Rot. Bonds19

About N-[3-[[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]methyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

N-[3-[[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]methyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 156819679) has the molecular formula C44H43N7O11S2 and a molecular weight of 910.00 g/mol. Its IUPAC name is N-[3-[[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]methyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]methyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
PubChem CID156819679
Molecular FormulaC44H43N7O11S2
Molecular Weight910.00 g/mol
Exact Mass909.25
IUPAC NameN-[3-[[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]methyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
SMILESCS(=O)(=O)n1ccc(C(=O)NC(COCc2ccc(CNC(=O)CCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)C(=O)Nc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C44H43N7O11S2/c1-64(59,60)50-20-19-30(23-50)39(54)46-32(40(55)49-44-47-33(26-63-44)29-8-3-2-4-9-29)25-61-24-28-15-13-27(14-16-28)22-45-36(52)12-5-6-21-62-35-11-7-10-31-38(35)43(58)51(42(31)57)34-17-18-37(53)48-41(34)56/h2-4,7-11,13-16,19-20,23,26,32,34H,5-6,12,17-18,21-22,24-25H2,1H3,(H,45,52)(H,46,54)(H,47,49,55)(H,48,53,56)
InChIKeyQBGYOOVEFMLERU-UHFFFAOYSA-N
XLogP3.64
TPSA241.27 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.00
LogP ≤ 53.64
H-Bond Donors ≤ 54
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-[3-[[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]methyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-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 N-[3-[[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]methyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?
The IUPAC name of N-[3-[[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]methyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (CID 156819679) is N-[3-[[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]methyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]methyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-[[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]methyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide is CS(=O)(=O)n1ccc(C(=O)NC(COCc2ccc(CNC(=O)CCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)C(=O)Nc2nc(-c3ccccc3)cs2)c1.
What is the InChIKey of N-[3-[[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]methyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?
The InChIKey is QBGYOOVEFMLERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N7O11S2/c1-64(59,60)50-20-19-30(23-50)39(54)46-32(40(55)49-44-47-33(26-63-44)29-8-3-2-4-9-29)25-61-24-28-15-13-27(14-16-28)22-45-36(52)12-5-6-21-62-35-11-7-10-31-38(35)43(58)51(42(31)57)34-17-18-37(53)48-41(34)56/h2-4,7-11,13-16,19-20,23,26,32,34H,5-6,12,17-18,21-22,24-25H2,1H3,(H,45,52)(H,46,54)(H,47,49,55)(H,48,53,56).
What are the key properties of N-[3-[[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]methyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?
N-[3-[[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]methyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 910.00 g/mol, XLogP of 3.64, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]methyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 156819679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).