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

C53H65N13O8 — CID 139546290

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

(2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[6-(4-methyl-1,3-oxazol-5-yl)-3-pyridinyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 139546290) has the molecular formula C53H65N13O8 and a molecular weight of 1012.19 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[6-(4-methyl-1,3-oxazol-5-yl)-3-pyridinyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[6-(4-methyl-1,3-oxazol-5-yl)-3-pyridinyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 139546290
• Molecular Formula: C53H65N13O8
• Molecular Weight: 1012.19 g/mol
• Exact Mass: 1011.51
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[6-(4-methyl-1,3-oxazol-5-yl)-3-pyridinyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncoc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(OCCN3CCN(CCOc4cc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)ccn4)CC3)no2)C(C)C)cn1
• InChI: InChI=1S/C53H65N13O8/c1-32(2)49(53(70)65-30-39(67)24-44(65)52(69)58-33(3)35-9-12-41(56-27-35)50-34(4)57-31-73-50)46-26-48(61-74-46)72-22-20-63-17-15-62(16-18-63)19-21-71-47-23-36(13-14-55-47)66-37-10-11-38(66)29-64(28-37)43-25-42(59-60-51(43)54)40-7-5-6-8-45(40)68/h5-9,12-14,23,25-27,31-33,37-39,44,49,67-68H,10-11,15-22,24,28-30H2,1-4H3,(H2,54,60)(H,58,69)/t33-,37?,38?,39+,44-,49-/m0/s1
• InChIKey: FJLNWBREOUISBP-UTOCFZLJSA-N
• XLogP: 4.68
• TPSA: 250.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.19
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[6-(4-methyl-1,3-oxazol-5-yl)-3-pyridinyl]ethyl]pyrrolidine-2-carboxamide (CID 139546290) is (2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[6-(4-methyl-1,3-oxazol-5-yl)-3-pyridinyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[6-(4-methyl-1,3-oxazol-5-yl)-3-pyridinyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncoc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(OCCN3CCN(CCOc4cc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)ccn4)CC3)no2)C(C)C)cn1.

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

The InChIKey is FJLNWBREOUISBP-UTOCFZLJSA-N. The full InChI is InChI=1S/C53H65N13O8/c1-32(2)49(53(70)65-30-39(67)24-44(65)52(69)58-33(3)35-9-12-41(56-27-35)50-34(4)57-31-73-50)46-26-48(61-74-46)72-22-20-63-17-15-62(16-18-63)19-21-71-47-23-36(13-14-55-47)66-37-10-11-38(66)29-64(28-37)43-25-42(59-60-51(43)54)40-7-5-6-8-45(40)68/h5-9,12-14,23,25-27,31-33,37-39,44,49,67-68H,10-11,15-22,24,28-30H2,1-4H3,(H2,54,60)(H,58,69)/t33-,37?,38?,39+,44-,49-/m0/s1.

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

(2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[6-(4-methyl-1,3-oxazol-5-yl)-3-pyridinyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1012.19 g/mol, XLogP of 4.68, 18 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[6-(4-methyl-1,3-oxazol-5-yl)-3-pyridinyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139546290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).