(2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[(3R)-3-[4-[3-amino-6-(2-hydroxyphenyl)-1,2-dihydropyridazin-4-yl]pyrazol-1-yl]but-1-ynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

C54H67N11O6 — CID 146340198

About (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[(3R)-3-[4-[3-amino-6-(2-hydroxyphenyl)-1,2-dihydropyridazin-4-yl]pyrazol-1-yl]but-1-ynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[(3R)-3-[4-[3-amino-6-(2-hydroxyphenyl)-1,2-dihydropyridazin-4-yl]pyrazol-1-yl]but-1-ynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146340198) has the molecular formula C54H67N11O6 and a molecular weight of 966.20 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[(3R)-3-[4-[3-amino-6-(2-hydroxyphenyl)-1,2-dihydropyridazin-4-yl]pyrazol-1-yl]but-1-ynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[(3R)-3-[4-[3-amino-6-(2-hydroxyphenyl)-1,2-dihydropyridazin-4-yl]pyrazol-1-yl]but-1-ynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 146340198
• Molecular Formula: C54H67N11O6
• Molecular Weight: 966.20 g/mol
• Exact Mass: 965.53
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[(3R)-3-[4-[3-amino-6-(2-hydroxyphenyl)-1,2-dihydropyridazin-4-yl]pyrazol-1-yl]but-1-ynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(C#N)cc1)c1cc(N2CCC(CN3CCC(OC4CC(C#C[C@@H](C)n5cc(C6=C(N)NNC(c7ccccc7O)=C6)cn5)C4)CC3)CC2)no1
• InChI: InChI=1S/C54H67N11O6/c1-33(2)51(54(69)64-32-41(66)25-47(64)53(68)58-35(4)39-13-11-36(28-55)12-14-39)49-27-50(61-71-49)63-21-15-37(16-22-63)30-62-19-17-42(18-20-62)70-43-23-38(24-43)10-9-34(3)65-31-40(29-57-65)45-26-46(59-60-52(45)56)44-7-5-6-8-48(44)67/h5-8,11-14,26-27,29,31,33-35,37-38,41-43,47,51,59-60,66-67H,15-25,30,32,56H2,1-4H3,(H,58,68)/t34-,35+,38?,41-,43?,47+,51-/m1/s1
• InChIKey: NHTLLVUVXZTVJO-IYLQXULBSA-N
• XLogP: 5.54
• TPSA: 223.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	966.20
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[(3R)-3-[4-[3-amino-6-(2-hydroxyphenyl)-1,2-dihydropyridazin-4-yl]pyrazol-1-yl]but-1-ynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[(3R)-3-[4-[3-amino-6-(2-hydroxyphenyl)-1,2-dihydropyridazin-4-yl]pyrazol-1-yl]but-1-ynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146340198) is (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[(3R)-3-[4-[3-amino-6-(2-hydroxyphenyl)-1,2-dihydropyridazin-4-yl]pyrazol-1-yl]but-1-ynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[(3R)-3-[4-[3-amino-6-(2-hydroxyphenyl)-1,2-dihydropyridazin-4-yl]pyrazol-1-yl]but-1-ynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[(3R)-3-[4-[3-amino-6-(2-hydroxyphenyl)-1,2-dihydropyridazin-4-yl]pyrazol-1-yl]but-1-ynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(C#N)cc1)c1cc(N2CCC(CN3CCC(OC4CC(C#C[C@@H](C)n5cc(C6=C(N)NNC(c7ccccc7O)=C6)cn5)C4)CC3)CC2)no1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[(3R)-3-[4-[3-amino-6-(2-hydroxyphenyl)-1,2-dihydropyridazin-4-yl]pyrazol-1-yl]but-1-ynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is NHTLLVUVXZTVJO-IYLQXULBSA-N. The full InChI is InChI=1S/C54H67N11O6/c1-33(2)51(54(69)64-32-41(66)25-47(64)53(68)58-35(4)39-13-11-36(28-55)12-14-39)49-27-50(61-71-49)63-21-15-37(16-22-63)30-62-19-17-42(18-20-62)70-43-23-38(24-43)10-9-34(3)65-31-40(29-57-65)45-26-46(59-60-52(45)56)44-7-5-6-8-48(44)67/h5-8,11-14,26-27,29,31,33-35,37-38,41-43,47,51,59-60,66-67H,15-25,30,32,56H2,1-4H3,(H,58,68)/t34-,35+,38?,41-,43?,47+,51-/m1/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[(3R)-3-[4-[3-amino-6-(2-hydroxyphenyl)-1,2-dihydropyridazin-4-yl]pyrazol-1-yl]but-1-ynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[(3R)-3-[4-[3-amino-6-(2-hydroxyphenyl)-1,2-dihydropyridazin-4-yl]pyrazol-1-yl]but-1-ynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 966.20 g/mol, XLogP of 5.54, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[(3R)-3-[4-[3-amino-6-(2-hydroxyphenyl)-1,2-dihydropyridazin-4-yl]pyrazol-1-yl]but-1-ynyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146340198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).