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

C59H70N12O6S — CID 146340200

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

(2S,4R)-1-[(2R)-2-[3-[4-[3-[4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidin-1-yl]prop-1-ynyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 146340200) has the molecular formula C59H70N12O6S and a molecular weight of 1075.35 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[4-[3-[4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidin-1-yl]prop-1-ynyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[4-[3-[4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidin-1-yl]prop-1-ynyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 146340200
• Molecular Formula: C59H70N12O6S
• Molecular Weight: 1075.35 g/mol
• Exact Mass: 1074.53
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[4-[3-[4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidin-1-yl]prop-1-ynyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(C#CCN4CCC(Oc5cc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccn5)CC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C59H70N12O6S/c1-36(2)55(59(75)70-34-45(72)29-50(70)58(74)63-37(3)40-11-13-41(14-12-40)56-38(4)62-35-78-56)52-31-53(66-77-52)68-26-18-39(19-27-68)8-7-23-67-24-20-46(21-25-67)76-54-28-42(17-22-61-54)71-43-15-16-44(71)33-69(32-43)49-30-48(64-65-57(49)60)47-9-5-6-10-51(47)73/h5-6,9-14,17,22,28,30-31,35-37,39,43-46,50,55,72-73H,15-16,18-21,23-27,29,32-34H2,1-4H3,(H2,60,65)(H,63,74)/t37-,43?,44?,45+,50-,55+/m0/s1
• InChIKey: ZMDORTYINDNOOS-QJTXUBPCSA-N
• XLogP: 7.45
• TPSA: 215.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.35
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[4-[3-[4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidin-1-yl]prop-1-ynyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146340200) is (2S,4R)-1-[(2R)-2-[3-[4-[3-[4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidin-1-yl]prop-1-ynyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[4-[3-[4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidin-1-yl]prop-1-ynyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(C#CCN4CCC(Oc5cc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccn5)CC4)CC3)no2)C(C)C)cc1.

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

The InChIKey is ZMDORTYINDNOOS-QJTXUBPCSA-N. The full InChI is InChI=1S/C59H70N12O6S/c1-36(2)55(59(75)70-34-45(72)29-50(70)58(74)63-37(3)40-11-13-41(14-12-40)56-38(4)62-35-78-56)52-31-53(66-77-52)68-26-18-39(19-27-68)8-7-23-67-24-20-46(21-25-67)76-54-28-42(17-22-61-54)71-43-15-16-44(71)33-69(32-43)49-30-48(64-65-57(49)60)47-9-5-6-10-51(47)73/h5-6,9-14,17,22,28,30-31,35-37,39,43-46,50,55,72-73H,15-16,18-21,23-27,29,32-34H2,1-4H3,(H2,60,65)(H,63,74)/t37-,43?,44?,45+,50-,55+/m0/s1.

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

(2S,4R)-1-[(2R)-2-[3-[4-[3-[4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidin-1-yl]prop-1-ynyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1075.35 g/mol, XLogP of 7.45, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[4-[3-[4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidin-1-yl]prop-1-ynyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146340200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).