1-[2-[3-[3-[5-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C58H61N11O8S — CID 172872842

About 1-[2-[3-[3-[5-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[3-[3-[5-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 172872842) has the molecular formula C58H61N11O8S and a molecular weight of 1072.26 g/mol. Its IUPAC name is 1-[2-[3-[3-[5-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[3-[5-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 172872842
• Molecular Formula: C58H61N11O8S
• Molecular Weight: 1072.26 g/mol
• Exact Mass: 1071.44
• IUPAC Name: 1-[2-[3-[3-[5-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(c2cc(OCC#Cc3ccc(OC4CC(Oc5cc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccn5)C4)cn3)no2)C(C)C)cc1
• InChI: InChI=1S/C58H61N11O8S/c1-33(2)54(58(73)68-31-42(70)23-49(68)57(72)63-34(3)36-11-13-37(14-12-36)55-35(4)62-32-78-55)51-27-53(66-77-51)74-21-7-8-38-15-18-43(28-61-38)75-44-24-45(25-44)76-52-22-39(19-20-60-52)69-40-16-17-41(69)30-67(29-40)48-26-47(64-65-56(48)59)46-9-5-6-10-50(46)71/h5-6,9-15,18-20,22,26-28,32-34,40-42,44-45,49,54,70-71H,16-17,21,23-25,29-31H2,1-4H3,(H2,59,65)(H,63,72)
• InChIKey: HNUMKPYRVODSPV-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 240.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.26
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[3-[3-[5-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 172872842) is 1-[2-[3-[3-[5-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[2-[3-[3-[5-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(c2cc(OCC#Cc3ccc(OC4CC(Oc5cc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccn5)C4)cn3)no2)C(C)C)cc1.

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

The InChIKey is HNUMKPYRVODSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H61N11O8S/c1-33(2)54(58(73)68-31-42(70)23-49(68)57(72)63-34(3)36-11-13-37(14-12-36)55-35(4)62-32-78-55)51-27-53(66-77-51)74-21-7-8-38-15-18-43(28-61-38)75-44-24-45(25-44)76-52-22-39(19-20-60-52)69-40-16-17-41(69)30-67(29-40)48-26-47(64-65-56(48)59)46-9-5-6-10-50(46)71/h5-6,9-15,18-20,22,26-28,32-34,40-42,44-45,49,54,70-71H,16-17,21,23-25,29-31H2,1-4H3,(H2,59,65)(H,63,72).

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

1-[2-[3-[3-[5-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1072.26 g/mol, XLogP of 7.50, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[3-[5-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172872842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).