(2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[3-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]pyrazol-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]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

C60H77N13O6S — CID 168901524

About (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[3-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]pyrazol-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]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-[[4-[3-[3-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]pyrazol-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]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 168901524) has the molecular formula C60H77N13O6S and a molecular weight of 1108.43 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[3-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]pyrazol-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]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-[[4-[3-[3-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]pyrazol-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]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: 168901524
• Molecular Formula: C60H77N13O6S
• Molecular Weight: 1108.43 g/mol
• Exact Mass: 1107.58
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[3-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]pyrazol-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]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(CN4CCC(OC5CC(n6ccc(CN7C8CCC7CN(c7cc(-c9ccccc9O)nnc7N)C8)n6)C5)CC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C60H77N13O6S/c1-36(2)56(60(77)72-34-46(74)27-52(72)59(76)63-37(3)40-9-11-41(12-10-40)57-38(4)62-35-80-57)54-29-55(67-79-54)69-22-15-39(16-23-69)30-68-20-18-47(19-21-68)78-48-25-45(26-48)73-24-17-42(66-73)31-71-43-13-14-44(71)33-70(32-43)51-28-50(64-65-58(51)61)49-7-5-6-8-53(49)75/h5-12,17,24,28-29,35-37,39,43-48,52,56,74-75H,13-16,18-23,25-27,30-34H2,1-4H3,(H2,61,65)(H,63,76)/t37-,43?,44?,45?,46+,48?,52-,56+/m0/s1
• InChIKey: FCZMURQSWSKYEU-SZEIXAHSSA-N
• XLogP: 7.58
• TPSA: 220.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.43
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[3-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]pyrazol-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]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-[[4-[3-[3-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]pyrazol-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]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 168901524) is (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[3-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]pyrazol-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]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-[[4-[3-[3-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]pyrazol-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]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-[[4-[3-[3-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]pyrazol-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]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(CN4CCC(OC5CC(n6ccc(CN7C8CCC7CN(c7cc(-c9ccccc9O)nnc7N)C8)n6)C5)CC4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[3-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]pyrazol-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]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 FCZMURQSWSKYEU-SZEIXAHSSA-N. The full InChI is InChI=1S/C60H77N13O6S/c1-36(2)56(60(77)72-34-46(74)27-52(72)59(76)63-37(3)40-9-11-41(12-10-40)57-38(4)62-35-80-57)54-29-55(67-79-54)69-22-15-39(16-23-69)30-68-20-18-47(19-21-68)78-48-25-45(26-48)73-24-17-42(66-73)31-71-43-13-14-44(71)33-70(32-43)51-28-50(64-65-58(51)61)49-7-5-6-8-53(49)75/h5-12,17,24,28-29,35-37,39,43-48,52,56,74-75H,13-16,18-23,25-27,30-34H2,1-4H3,(H2,61,65)(H,63,76)/t37-,43?,44?,45?,46+,48?,52-,56+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[3-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]pyrazol-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]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-[[4-[3-[3-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]pyrazol-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]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 1108.43 g/mol, XLogP of 7.58, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[3-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]pyrazol-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]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 168901524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).