(2S,4R)-1-[2-[[7-[4-[4-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C54H67FN10O7S — CID 166567690

About (2S,4R)-1-[2-[[7-[4-[4-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[7-[4-[4-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166567690) has the molecular formula C54H67FN10O7S and a molecular weight of 1019.26 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[7-[4-[4-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]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-[[7-[4-[4-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166567690
• Molecular Formula: C54H67FN10O7S
• Molecular Weight: 1019.26 g/mol
• Exact Mass: 1018.49
• IUPAC Name: (2S,4R)-1-[2-[[7-[4-[4-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]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)CCCCCC(=O)N2CCN(c3ccc(N4CCCC(Oc5cc(-c6cc(F)ccc6O)nnc5N)C4)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C54H67FN10O7S/c1-34-49(73-33-58-34)36-14-12-35(13-15-36)30-57-52(70)44-28-40(66)31-65(44)53(71)50(54(2,3)4)59-47(68)10-6-5-7-11-48(69)63-25-23-62(24-26-63)38-17-19-39(20-18-38)64-22-8-9-41(32-64)72-46-29-43(60-61-51(46)56)42-27-37(55)16-21-45(42)67/h12-21,27,29,33,40-41,44,50,66-67H,5-11,22-26,28,30-32H2,1-4H3,(H2,56,61)(H,57,70)(H,59,68)/t40-,41?,44+,50?/m1/s1
• InChIKey: YNNZUVBFCWGLCH-DVBRVLTDSA-N
• XLogP: 6.46
• TPSA: 219.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.26
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[7-[4-[4-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]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-[[7-[4-[4-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166567690) is (2S,4R)-1-[2-[[7-[4-[4-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]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-[[7-[4-[4-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]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-[[7-[4-[4-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]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)CCCCCC(=O)N2CCN(c3ccc(N4CCCC(Oc5cc(-c6cc(F)ccc6O)nnc5N)C4)cc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[[7-[4-[4-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is YNNZUVBFCWGLCH-DVBRVLTDSA-N. The full InChI is InChI=1S/C54H67FN10O7S/c1-34-49(73-33-58-34)36-14-12-35(13-15-36)30-57-52(70)44-28-40(66)31-65(44)53(71)50(54(2,3)4)59-47(68)10-6-5-7-11-48(69)63-25-23-62(24-26-63)38-17-19-39(20-18-38)64-22-8-9-41(32-64)72-46-29-43(60-61-51(46)56)42-27-37(55)16-21-45(42)67/h12-21,27,29,33,40-41,44,50,66-67H,5-11,22-26,28,30-32H2,1-4H3,(H2,56,61)(H,57,70)(H,59,68)/t40-,41?,44+,50?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[[7-[4-[4-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[[7-[4-[4-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]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 1019.26 g/mol, XLogP of 6.46, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[7-[4-[4-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]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 166567690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).