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

C56H72N10O7S — CID 166567651

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

(2S,4R)-1-[2-[[7-[4-[4-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]methyl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166567651) has the molecular formula C56H72N10O7S and a molecular weight of 1029.32 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[7-[4-[4-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]methyl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[[7-[4-[4-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]methyl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166567651
• Molecular Formula: C56H72N10O7S
• Molecular Weight: 1029.32 g/mol
• Exact Mass: 1028.53
• IUPAC Name: (2S,4R)-1-[2-[[7-[4-[4-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]methyl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCC(=O)N2CCN(c3ccc(CN4CCCC(Oc5cc(-c6ccccc6O)nnc5N)C4)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C56H72N10O7S/c1-36(39-19-21-40(22-20-39)51-37(2)58-35-74-51)59-54(71)46-30-42(67)33-66(46)55(72)52(56(3,4)5)60-49(69)15-7-6-8-16-50(70)65-28-26-64(27-29-65)41-23-17-38(18-24-41)32-63-25-11-12-43(34-63)73-48-31-45(61-62-53(48)57)44-13-9-10-14-47(44)68/h9-10,13-14,17-24,31,35-36,42-43,46,52,67-68H,6-8,11-12,15-16,25-30,32-34H2,1-5H3,(H2,57,62)(H,59,71)(H,60,69)/t36?,42-,43?,46+,52?/m1/s1
• InChIKey: FCVWYCGRLKTBSA-FTWONJJGSA-N
• XLogP: 6.88
• TPSA: 219.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.32
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]methyl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[[7-[4-[4-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]methyl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166567651) is (2S,4R)-1-[2-[[7-[4-[4-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]methyl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-[[7-[4-[4-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]methyl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCC(=O)N2CCN(c3ccc(CN4CCCC(Oc5cc(-c6ccccc6O)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-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]methyl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is FCVWYCGRLKTBSA-FTWONJJGSA-N. The full InChI is InChI=1S/C56H72N10O7S/c1-36(39-19-21-40(22-20-39)51-37(2)58-35-74-51)59-54(71)46-30-42(67)33-66(46)55(72)52(56(3,4)5)60-49(69)15-7-6-8-16-50(70)65-28-26-64(27-29-65)41-23-17-38(18-24-41)32-63-25-11-12-43(34-63)73-48-31-45(61-62-53(48)57)44-13-9-10-14-47(44)68/h9-10,13-14,17-24,31,35-36,42-43,46,52,67-68H,6-8,11-12,15-16,25-30,32-34H2,1-5H3,(H2,57,62)(H,59,71)(H,60,69)/t36?,42-,43?,46+,52?/m1/s1.

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

(2S,4R)-1-[2-[[7-[4-[4-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]methyl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1029.32 g/mol, XLogP of 6.88, 18 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-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]methyl]phenyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166567651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).