(2S,4R)-1-[2-[[10-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C53H66N8O7S — CID 166567718

About (2S,4R)-1-[2-[[10-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[10-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166567718) has the molecular formula C53H66N8O7S and a molecular weight of 959.23 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[10-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[[10-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166567718
• Molecular Formula: C53H66N8O7S
• Molecular Weight: 959.23 g/mol
• Exact Mass: 958.48
• IUPAC Name: (2S,4R)-1-[2-[[10-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCC(=O)N2CC(Oc3cc(-c4ccccc4O)nnc3N)CC(c3ccccc3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H66N8O7S/c1-34-48(69-33-56-34)37-24-22-35(23-25-37)29-55-51(66)43-27-39(62)31-61(43)52(67)49(53(2,3)4)57-46(64)20-12-7-5-6-8-13-21-47(65)60-30-38(36-16-10-9-11-17-36)26-40(32-60)68-45-28-42(58-59-50(45)54)41-18-14-15-19-44(41)63/h9-11,14-19,22-25,28,33,38-40,43,49,62-63H,5-8,12-13,20-21,26-27,29-32H2,1-4H3,(H2,54,59)(H,55,66)(H,57,64)/t38?,39-,40?,43+,49?/m1/s1
• InChIKey: PETQBPHMDRFMKH-CJAUPVONSA-N
• XLogP: 7.56
• TPSA: 213.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.23
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[10-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[[10-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166567718) is (2S,4R)-1-[2-[[10-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[[10-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[[10-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCC(=O)N2CC(Oc3cc(-c4ccccc4O)nnc3N)CC(c3ccccc3)C2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[[10-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is PETQBPHMDRFMKH-CJAUPVONSA-N. The full InChI is InChI=1S/C53H66N8O7S/c1-34-48(69-33-56-34)37-24-22-35(23-25-37)29-55-51(66)43-27-39(62)31-61(43)52(67)49(53(2,3)4)57-46(64)20-12-7-5-6-8-13-21-47(65)60-30-38(36-16-10-9-11-17-36)26-40(32-60)68-45-28-42(58-59-50(45)54)41-18-14-15-19-44(41)63/h9-11,14-19,22-25,28,33,38-40,43,49,62-63H,5-8,12-13,20-21,26-27,29-32H2,1-4H3,(H2,54,59)(H,55,66)(H,57,64)/t38?,39-,40?,43+,49?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[[10-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[[10-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 959.23 g/mol, XLogP of 7.56, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[10-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166567718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).