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

C59H73N11O7S — CID 146340108

About (2S,4R)-1-[(2S)-2-[3-[2-[(3R,4S)-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]-3-methylpiperidin-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-[(3R,4S)-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]-3-methylpiperidin-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 146340108) has the molecular formula C59H73N11O7S and a molecular weight of 1080.37 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[(3R,4S)-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]-3-methylpiperidin-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-[(3R,4S)-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]-3-methylpiperidin-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: 146340108
• Molecular Formula: C59H73N11O7S
• Molecular Weight: 1080.37 g/mol
• Exact Mass: 1079.54
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[(3R,4S)-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]-3-methylpiperidin-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[C@@H]3C)no2)C(C)C)cc1
• InChI: InChI=1S/C59H73N11O7S/c1-34(2)55(59(74)69-32-45(71)25-50(69)58(73)63-36(4)40-10-12-41(13-11-40)56-37(5)62-33-78-56)52-27-54(66-77-52)75-21-18-39-17-20-67(28-35(39)3)29-38-22-46(23-38)76-53-24-42(16-19-61-53)70-43-14-15-44(70)31-68(30-43)49-26-48(64-65-57(49)60)47-8-6-7-9-51(47)72/h6-13,16,19,24,26-27,33-36,38-39,43-46,50,55,71-72H,14-15,17-18,20-23,25,28-32H2,1-5H3,(H2,60,65)(H,63,73)/t35-,36-,38?,39-,43?,44?,45+,46?,50-,55-/m0/s1
• InChIKey: HKJQHUQKQIHCMN-PPZJHQIOSA-N
• XLogP: 8.27
• TPSA: 221.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.37
LogP ≤ 5	8.27
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-[(3R,4S)-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]-3-methylpiperidin-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-[(3R,4S)-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]-3-methylpiperidin-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 146340108) is (2S,4R)-1-[(2S)-2-[3-[2-[(3R,4S)-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]-3-methylpiperidin-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-[(3R,4S)-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]-3-methylpiperidin-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-[(3R,4S)-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]-3-methylpiperidin-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[C@@H]3C)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[2-[(3R,4S)-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]-3-methylpiperidin-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 HKJQHUQKQIHCMN-PPZJHQIOSA-N. The full InChI is InChI=1S/C59H73N11O7S/c1-34(2)55(59(74)69-32-45(71)25-50(69)58(73)63-36(4)40-10-12-41(13-11-40)56-37(5)62-33-78-56)52-27-54(66-77-52)75-21-18-39-17-20-67(28-35(39)3)29-38-22-46(23-38)76-53-24-42(16-19-61-53)70-43-14-15-44(70)31-68(30-43)49-26-48(64-65-57(49)60)47-8-6-7-9-51(47)72/h6-13,16,19,24,26-27,33-36,38-39,43-46,50,55,71-72H,14-15,17-18,20-23,25,28-32H2,1-5H3,(H2,60,65)(H,63,73)/t35-,36-,38?,39-,43?,44?,45+,46?,50-,55-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[2-[(3R,4S)-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]-3-methylpiperidin-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-[(3R,4S)-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]-3-methylpiperidin-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 1080.37 g/mol, XLogP of 8.27, 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-[(3R,4S)-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]-3-methylpiperidin-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 146340108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).