(2S,4R)-N-[(1S)-1-[4-[4-[3-[2-[2-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C59H66N10O9S — CID 168903286

About (2S,4R)-N-[(1S)-1-[4-[4-[3-[2-[2-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-[4-[4-[3-[2-[2-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 168903286) has the molecular formula C59H66N10O9S and a molecular weight of 1091.30 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-[4-[4-[3-[2-[2-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-1-[4-[4-[3-[2-[2-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 168903286
• Molecular Formula: C59H66N10O9S
• Molecular Weight: 1091.30 g/mol
• Exact Mass: 1090.47
• IUPAC Name: (2S,4R)-N-[(1S)-1-[4-[4-[3-[2-[2-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C#CCOCCOCCOCCOc2cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccn2)cc1)N1Cc2ccccc2C1=O
• InChI: InChI=1S/C59H66N10O9S/c1-37(2)54(68-32-41-9-4-5-10-46(41)58(68)73)59(74)67-35-45(70)30-51(67)57(72)63-38(3)39-14-16-40(17-15-39)55-48(62-36-79-55)12-8-22-75-23-24-76-25-26-77-27-28-78-53-29-42(20-21-61-53)69-43-18-19-44(69)34-66(33-43)50-31-49(64-65-56(50)60)47-11-6-7-13-52(47)71/h4-7,9-11,13-17,20-21,29,31,36-38,43-45,51,54,70-71H,18-19,22-28,30,32-35H2,1-3H3,(H2,60,65)(H,63,72)/t38-,43?,44?,45+,51-,54-/m0/s1
• InChIKey: BOQHQYOIHUKBQS-FQJWZMKMSA-N
• XLogP: 6.11
• TPSA: 231.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.30
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-[4-[4-[3-[2-[2-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S)-1-[4-[4-[3-[2-[2-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 168903286) is (2S,4R)-N-[(1S)-1-[4-[4-[3-[2-[2-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S)-1-[4-[4-[3-[2-[2-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S)-1-[4-[4-[3-[2-[2-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C#CCOCCOCCOCCOc2cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccn2)cc1)N1Cc2ccccc2C1=O.

What is the InChIKey of (2S,4R)-N-[(1S)-1-[4-[4-[3-[2-[2-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is BOQHQYOIHUKBQS-FQJWZMKMSA-N. The full InChI is InChI=1S/C59H66N10O9S/c1-37(2)54(68-32-41-9-4-5-10-46(41)58(68)73)59(74)67-35-45(70)30-51(67)57(72)63-38(3)39-14-16-40(17-15-39)55-48(62-36-79-55)12-8-22-75-23-24-76-25-26-77-27-28-78-53-29-42(20-21-61-53)69-43-18-19-44(69)34-66(33-43)50-31-49(64-65-56(50)60)47-11-6-7-13-52(47)71/h4-7,9-11,13-17,20-21,29,31,36-38,43-45,51,54,70-71H,18-19,22-28,30,32-35H2,1-3H3,(H2,60,65)(H,63,72)/t38-,43?,44?,45+,51-,54-/m0/s1.

What are the key properties of (2S,4R)-N-[(1S)-1-[4-[4-[3-[2-[2-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S)-1-[4-[4-[3-[2-[2-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1091.30 g/mol, XLogP of 6.11, 21 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-1-[4-[4-[3-[2-[2-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168903286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).