(2S,4R)-1-[(2S)-2-[3-[2-[(2S,3S,4R)-1-[[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]-2,3-dimethylpiperidin-4-yl]ethoxy]-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

C60H75N11O7S — CID 146340123

About (2S,4R)-1-[(2S)-2-[3-[2-[(2S,3S,4R)-1-[[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]-2,3-dimethylpiperidin-4-yl]ethoxy]-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-[(2S)-2-[3-[2-[(2S,3S,4R)-1-[[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]-2,3-dimethylpiperidin-4-yl]ethoxy]-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 146340123) has the molecular formula C60H75N11O7S and a molecular weight of 1094.40 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[(2S,3S,4R)-1-[[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]-2,3-dimethylpiperidin-4-yl]ethoxy]-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-[(2S)-2-[3-[2-[(2S,3S,4R)-1-[[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]-2,3-dimethylpiperidin-4-yl]ethoxy]-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: 146340123
• Molecular Formula: C60H75N11O7S
• Molecular Weight: 1094.40 g/mol
• Exact Mass: 1093.56
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[(2S,3S,4R)-1-[[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]-2,3-dimethylpiperidin-4-yl]ethoxy]-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(OCC[C@H]3CCN(CC4CC(Oc5cc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccn5)C4)[C@@H](C)[C@H]3C)no2)C(C)C)cc1
• InChI: InChI=1S/C60H75N11O7S/c1-34(2)56(60(75)70-32-46(72)26-51(70)59(74)64-36(4)41-11-13-42(14-12-41)57-37(5)63-33-79-57)53-28-55(67-78-53)76-22-19-40-18-21-68(38(6)35(40)3)29-39-23-47(24-39)77-54-25-43(17-20-62-54)71-44-15-16-45(71)31-69(30-44)50-27-49(65-66-58(50)61)48-9-7-8-10-52(48)73/h7-14,17,20,25,27-28,33-36,38-40,44-47,51,56,72-73H,15-16,18-19,21-24,26,29-32H2,1-6H3,(H2,61,66)(H,64,74)/t35-,36+,38+,39?,40-,44?,45?,46-,47?,51+,56+/m1/s1
• InChIKey: NZKSQPPPSIIXHA-YOKZTTJGSA-N
• XLogP: 8.66
• TPSA: 221.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.40
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[(2S,3S,4R)-1-[[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]-2,3-dimethylpiperidin-4-yl]ethoxy]-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-[(2S)-2-[3-[2-[(2S,3S,4R)-1-[[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]-2,3-dimethylpiperidin-4-yl]ethoxy]-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 146340123) is (2S,4R)-1-[(2S)-2-[3-[2-[(2S,3S,4R)-1-[[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]-2,3-dimethylpiperidin-4-yl]ethoxy]-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-[(2S)-2-[3-[2-[(2S,3S,4R)-1-[[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]-2,3-dimethylpiperidin-4-yl]ethoxy]-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-[(2S)-2-[3-[2-[(2S,3S,4R)-1-[[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]-2,3-dimethylpiperidin-4-yl]ethoxy]-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(OCC[C@H]3CCN(CC4CC(Oc5cc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccn5)C4)[C@@H](C)[C@H]3C)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[2-[(2S,3S,4R)-1-[[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]-2,3-dimethylpiperidin-4-yl]ethoxy]-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 NZKSQPPPSIIXHA-YOKZTTJGSA-N. The full InChI is InChI=1S/C60H75N11O7S/c1-34(2)56(60(75)70-32-46(72)26-51(70)59(74)64-36(4)41-11-13-42(14-12-41)57-37(5)63-33-79-57)53-28-55(67-78-53)76-22-19-40-18-21-68(38(6)35(40)3)29-39-23-47(24-39)77-54-25-43(17-20-62-54)71-44-15-16-45(71)31-69(30-44)50-27-49(65-66-58(50)61)48-9-7-8-10-52(48)73/h7-14,17,20,25,27-28,33-36,38-40,44-47,51,56,72-73H,15-16,18-19,21-24,26,29-32H2,1-6H3,(H2,61,66)(H,64,74)/t35-,36+,38+,39?,40-,44?,45?,46-,47?,51+,56+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[2-[(2S,3S,4R)-1-[[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]-2,3-dimethylpiperidin-4-yl]ethoxy]-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-[(2S)-2-[3-[2-[(2S,3S,4R)-1-[[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]-2,3-dimethylpiperidin-4-yl]ethoxy]-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 1094.40 g/mol, XLogP of 8.66, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[2-[(2S,3S,4R)-1-[[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]-2,3-dimethylpiperidin-4-yl]ethoxy]-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 146340123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).