(2S,4R)-N-[(1S)-1-[4-[4-[3-[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]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

C57H62N10O8S — CID 168903246

About (2S,4R)-N-[(1S)-1-[4-[4-[3-[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]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-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]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 168903246) has the molecular formula C57H62N10O8S and a molecular weight of 1047.25 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-[4-[4-[3-[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]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-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]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: 168903246
• Molecular Formula: C57H62N10O8S
• Molecular Weight: 1047.25 g/mol
• Exact Mass: 1046.45
• IUPAC Name: (2S,4R)-N-[(1S)-1-[4-[4-[3-[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]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#CCOCCOCCOc2cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccn2)cc1)N1Cc2ccccc2C1=O
• InChI: InChI=1S/C57H62N10O8S/c1-35(2)52(66-30-39-9-4-5-10-44(39)56(66)71)57(72)65-33-43(68)28-49(65)55(70)61-36(3)37-14-16-38(17-15-37)53-46(60-34-76-53)12-8-22-73-23-24-74-25-26-75-51-27-40(20-21-59-51)67-41-18-19-42(67)32-64(31-41)48-29-47(62-63-54(48)58)45-11-6-7-13-50(45)69/h4-7,9-11,13-17,20-21,27,29,34-36,41-43,49,52,68-69H,18-19,22-26,28,30-33H2,1-3H3,(H2,58,63)(H,61,70)/t36-,41?,42?,43+,49-,52-/m0/s1
• InChIKey: YYTAZTUKGAGBPS-XNFBQIGWSA-N
• XLogP: 6.09
• TPSA: 221.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.25
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]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-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]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 168903246) is (2S,4R)-N-[(1S)-1-[4-[4-[3-[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]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-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]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-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]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#CCOCCOCCOc2cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccn2)cc1)N1Cc2ccccc2C1=O.

What is the InChIKey of (2S,4R)-N-[(1S)-1-[4-[4-[3-[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]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 YYTAZTUKGAGBPS-XNFBQIGWSA-N. The full InChI is InChI=1S/C57H62N10O8S/c1-35(2)52(66-30-39-9-4-5-10-44(39)56(66)71)57(72)65-33-43(68)28-49(65)55(70)61-36(3)37-14-16-38(17-15-37)53-46(60-34-76-53)12-8-22-73-23-24-74-25-26-75-51-27-40(20-21-59-51)67-41-18-19-42(67)32-64(31-41)48-29-47(62-63-54(48)58)45-11-6-7-13-50(45)69/h4-7,9-11,13-17,20-21,27,29,34-36,41-43,49,52,68-69H,18-19,22-26,28,30-33H2,1-3H3,(H2,58,63)(H,61,70)/t36-,41?,42?,43+,49-,52-/m0/s1.

What are the key properties of (2S,4R)-N-[(1S)-1-[4-[4-[3-[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]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-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]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 1047.25 g/mol, XLogP of 6.09, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-1-[4-[4-[3-[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]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 168903246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).