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

C51H66N8O6S — CID 156886197

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

(2S,4R)-1-[(2S)-2-[10-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 156886197) has the molecular formula C51H66N8O6S and a molecular weight of 919.21 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[10-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]decanoylamino]-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-[10-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 156886197
• Molecular Formula: C51H66N8O6S
• Molecular Weight: 919.21 g/mol
• Exact Mass: 918.48
• IUPAC Name: (2S,4R)-1-[(2S)-2-[10-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]decanoylamino]-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)CCCCCCCCCNCc2ccc(CCOc3cc(-c4ccccc4O)nnc3N)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C51H66N8O6S/c1-34-46(66-33-55-34)38-23-21-37(22-24-38)31-54-49(63)42-28-39(60)32-59(42)50(64)47(51(2,3)4)56-45(62)16-10-8-6-5-7-9-13-26-53-30-36-19-17-35(18-20-36)25-27-65-44-29-41(57-58-48(44)52)40-14-11-12-15-43(40)61/h11-12,14-15,17-24,29,33,39,42,47,53,60-61H,5-10,13,16,25-28,30-32H2,1-4H3,(H2,52,58)(H,54,63)(H,56,62)/t39-,42+,47-/m1/s1
• InChIKey: DFCQJNQFGGMJDB-PDZNDIJHSA-N
• XLogP: 7.50
• TPSA: 204.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	919.21
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	6
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-[(2S)-2-[10-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]decanoylamino]-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-[10-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 156886197) is (2S,4R)-1-[(2S)-2-[10-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]decanoylamino]-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-[10-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]decanoylamino]-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-[10-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]decanoylamino]-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)CCCCCCCCCNCc2ccc(CCOc3cc(-c4ccccc4O)nnc3N)cc2)C(C)(C)C)cc1.

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

The InChIKey is DFCQJNQFGGMJDB-PDZNDIJHSA-N. The full InChI is InChI=1S/C51H66N8O6S/c1-34-46(66-33-55-34)38-23-21-37(22-24-38)31-54-49(63)42-28-39(60)32-59(42)50(64)47(51(2,3)4)56-45(62)16-10-8-6-5-7-9-13-26-53-30-36-19-17-35(18-20-36)25-27-65-44-29-41(57-58-48(44)52)40-14-11-12-15-43(40)61/h11-12,14-15,17-24,29,33,39,42,47,53,60-61H,5-10,13,16,25-28,30-32H2,1-4H3,(H2,52,58)(H,54,63)(H,56,62)/t39-,42+,47-/m1/s1.

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

(2S,4R)-1-[(2S)-2-[10-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 919.21 g/mol, XLogP of 7.50, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[10-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156886197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).