N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-5-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propylamino]pentanamide

C53H58FN9O11S — CID 138689038

IUPACN-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-5-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propylamino]pentanamide
SMILESNc1ncc(-c2ccc(S(=O)(=O)Nc3cccc(NC(=O)CCCCNCCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)cc2F)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C53H58FN9O11S/c54-43-31-38(12-14-39(43)35-29-42(49(55)59-32-35)33-11-13-40-34(28-33)17-20-58-50(40)66)75(70,71)62-37-7-3-6-36(30-37)60-46(64)10-1-2-18-56-19-5-22-72-24-26-74-27-25-73-23-21-57-44-9-4-8-41-48(44)53(69)63(52(41)68)45-15-16-47(65)61-51(45)67/h3-4,6-9,11-14,28-32,45,56-57,62H,1-2,5,10,15-27H2,(H2,55,59)(H,58,66)(H,60,64)(H,61,65,67)
InChIKeyPTPVHQZBWIOPOY-UHFFFAOYSA-N
MW1048.16 g/mol
LogP4.88
Rot. Bonds26

About N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-5-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propylamino]pentanamide

N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-5-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propylamino]pentanamide (PubChem CID 138689038) has the molecular formula C53H58FN9O11S and a molecular weight of 1048.16 g/mol. Its IUPAC name is N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-5-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propylamino]pentanamide.

Molecular Properties

Compound NameN-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-5-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propylamino]pentanamide
PubChem CID138689038
Molecular FormulaC53H58FN9O11S
Molecular Weight1048.16 g/mol
Exact Mass1047.40
IUPAC NameN-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-5-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propylamino]pentanamide
SMILESNc1ncc(-c2ccc(S(=O)(=O)Nc3cccc(NC(=O)CCCCNCCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)cc2F)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C53H58FN9O11S/c54-43-31-38(12-14-39(43)35-29-42(49(55)59-32-35)33-11-13-40-34(28-33)17-20-58-50(40)66)75(70,71)62-37-7-3-6-36(30-37)60-46(64)10-1-2-18-56-19-5-22-72-24-26-74-27-25-73-23-21-57-44-9-4-8-41-48(44)53(69)63(52(41)68)45-15-16-47(65)61-51(45)67/h3-4,6-9,11-14,28-32,45,56-57,62H,1-2,5,10,15-27H2,(H2,55,59)(H,58,66)(H,60,64)(H,61,65,67)
InChIKeyPTPVHQZBWIOPOY-UHFFFAOYSA-N
XLogP4.88
TPSA278.58 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.16
LogP ≤ 54.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-5-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propylamino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-5-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propylamino]pentanamide?
The IUPAC name of N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-5-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propylamino]pentanamide (CID 138689038) is N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-5-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propylamino]pentanamide.
What is the SMILES notation for N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-5-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propylamino]pentanamide?
The canonical SMILES for N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-5-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propylamino]pentanamide is Nc1ncc(-c2ccc(S(=O)(=O)Nc3cccc(NC(=O)CCCCNCCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)cc2F)cc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-5-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propylamino]pentanamide?
The InChIKey is PTPVHQZBWIOPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58FN9O11S/c54-43-31-38(12-14-39(43)35-29-42(49(55)59-32-35)33-11-13-40-34(28-33)17-20-58-50(40)66)75(70,71)62-37-7-3-6-36(30-37)60-46(64)10-1-2-18-56-19-5-22-72-24-26-74-27-25-73-23-21-57-44-9-4-8-41-48(44)53(69)63(52(41)68)45-15-16-47(65)61-51(45)67/h3-4,6-9,11-14,28-32,45,56-57,62H,1-2,5,10,15-27H2,(H2,55,59)(H,58,66)(H,60,64)(H,61,65,67).
What are the key properties of N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-5-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propylamino]pentanamide?
N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-5-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propylamino]pentanamide has a molecular weight of 1048.16 g/mol, XLogP of 4.88, 26 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-3-fluorophenyl]sulfonylamino]phenyl]-5-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propylamino]pentanamide is sourced from PubChem (CID 138689038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).