(2S,4R)-1-[(2S)-2-[6-[4-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]cyclohexyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C53H70N10O5S — CID 167386785

About (2S,4R)-1-[(2S)-2-[6-[4-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]cyclohexyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[6-[4-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]cyclohexyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167386785) has the molecular formula C53H70N10O5S and a molecular weight of 959.27 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[6-[4-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]cyclohexyl]hexanoylamino]-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-[(2S)-2-[6-[4-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]cyclohexyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167386785
• Molecular Formula: C53H70N10O5S
• Molecular Weight: 959.27 g/mol
• Exact Mass: 958.53
• IUPAC Name: (2S,4R)-1-[(2S)-2-[6-[4-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]cyclohexyl]hexanoylamino]-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@@H](NC(=O)CCCCCC2CCC(N3CCC(Cn4cc(-c5cc(-c6ccccc6O)nnc5N)cn4)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H70N10O5S/c1-34-48(69-33-56-34)38-18-14-36(15-19-38)28-55-51(67)45-26-41(64)32-63(45)52(68)49(53(2,3)4)58-47(66)13-7-5-6-10-35-16-20-40(21-17-35)61-24-22-37(23-25-61)30-62-31-39(29-57-62)43-27-44(59-60-50(43)54)42-11-8-9-12-46(42)65/h8-9,11-12,14-15,18-19,27,29,31,33,35,37,40-41,45,49,64-65H,5-7,10,13,16-17,20-26,28,30,32H2,1-4H3,(H2,54,60)(H,55,67)(H,58,66)/t35?,40?,41-,45+,49-/m1/s1
• InChIKey: PINWHZZIXASHHM-DPRGRINVSA-N
• XLogP: 7.76
• TPSA: 204.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.27
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[(2S)-2-[6-[4-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]cyclohexyl]hexanoylamino]-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-[(2S)-2-[6-[4-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]cyclohexyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167386785) is (2S,4R)-1-[(2S)-2-[6-[4-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]cyclohexyl]hexanoylamino]-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-[(2S)-2-[6-[4-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]cyclohexyl]hexanoylamino]-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-[(2S)-2-[6-[4-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]cyclohexyl]hexanoylamino]-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@@H](NC(=O)CCCCCC2CCC(N3CCC(Cn4cc(-c5cc(-c6ccccc6O)nnc5N)cn4)CC3)CC2)C(C)(C)C)cc1.

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

The InChIKey is PINWHZZIXASHHM-DPRGRINVSA-N. The full InChI is InChI=1S/C53H70N10O5S/c1-34-48(69-33-56-34)38-18-14-36(15-19-38)28-55-51(67)45-26-41(64)32-63(45)52(68)49(53(2,3)4)58-47(66)13-7-5-6-10-35-16-20-40(21-17-35)61-24-22-37(23-25-61)30-62-31-39(29-57-62)43-27-44(59-60-50(43)54)42-11-8-9-12-46(42)65/h8-9,11-12,14-15,18-19,27,29,31,33,35,37,40-41,45,49,64-65H,5-7,10,13,16-17,20-26,28,30,32H2,1-4H3,(H2,54,60)(H,55,67)(H,58,66)/t35?,40?,41-,45+,49-/m1/s1.

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

(2S,4R)-1-[(2S)-2-[6-[4-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]cyclohexyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 959.27 g/mol, XLogP of 7.76, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[6-[4-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]cyclohexyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167386785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).