(2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C47H62N10O8 — CID 168903462

About (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 168903462) has the molecular formula C47H62N10O8 and a molecular weight of 895.07 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• PubChem CID: 168903462
• Molecular Formula: C47H62N10O8
• Molecular Weight: 895.07 g/mol
• Exact Mass: 894.48
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)c1cc(N2CCC(CN3CCC(OC4CC(Oc5cc(N6CCN(c7cc(-c8ccccc8O)nnc7N)CC6)ccn5)C4)CC3)CC2)no1
• InChI: InChI=1S/C47H62N10O8/c1-29(2)44(46(60)57-28-32(58)22-39(57)47(61)62)41-26-42(52-65-41)56-15-8-30(9-16-56)27-53-13-10-33(11-14-53)63-34-23-35(24-34)64-43-21-31(7-12-49-43)54-17-19-55(20-18-54)38-25-37(50-51-45(38)48)36-5-3-4-6-40(36)59/h3-7,12,21,25-26,29-30,32-35,39,44,58-59H,8-11,13-20,22-24,27-28H2,1-2H3,(H2,48,51)(H,61,62)/t32-,34?,35?,39+,44-/m1/s1
• InChIKey: STNMNKSELMCAPG-KEMQOCILSA-N
• XLogP: 4.23
• TPSA: 220.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.07
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 168903462) is (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)c1cc(N2CCC(CN3CCC(OC4CC(Oc5cc(N6CCN(c7cc(-c8ccccc8O)nnc7N)CC6)ccn5)C4)CC3)CC2)no1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The InChIKey is STNMNKSELMCAPG-KEMQOCILSA-N. The full InChI is InChI=1S/C47H62N10O8/c1-29(2)44(46(60)57-28-32(58)22-39(57)47(61)62)41-26-42(52-65-41)56-15-8-30(9-16-56)27-53-13-10-33(11-14-53)63-34-23-35(24-34)64-43-21-31(7-12-49-43)54-17-19-55(20-18-54)38-25-37(50-51-45(38)48)36-5-3-4-6-40(36)59/h3-7,12,21,25-26,29-30,32-35,39,44,58-59H,8-11,13-20,22-24,27-28H2,1-2H3,(H2,48,51)(H,61,62)/t32-,34?,35?,39+,44-/m1/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

(2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 895.07 g/mol, XLogP of 4.23, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 168903462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).