(2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[[3-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C51H68N12O6S — CID 170182131

About (2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[[3-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[[3-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170182131) has the molecular formula C51H68N12O6S and a molecular weight of 977.25 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[[3-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[[3-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170182131
• Molecular Formula: C51H68N12O6S
• Molecular Weight: 977.25 g/mol
• Exact Mass: 976.51
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[[3-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(N3CCN(CCN4CCC(Nc5cc(-c6ccccc6O)nnc5/C(N)=N/CC(C)(C)O)CC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C51H68N12O6S/c1-31(2)45(50(67)63-28-37(64)25-41(63)49(66)55-32(3)34-11-13-35(14-12-34)47-33(4)54-30-70-47)43-27-44(59-69-43)62-23-21-61(22-24-62)20-19-60-17-15-36(16-18-60)56-40-26-39(38-9-7-8-10-42(38)65)57-58-46(40)48(52)53-29-51(5,6)68/h7-14,26-27,30-32,36-37,41,45,64-65,68H,15-25,28-29H2,1-6H3,(H2,52,53)(H,55,66)(H,56,57)/t32-,37+,41-,45?/m0/s1
• InChIKey: BARSGIYGYREFRZ-FYKNEPJMSA-N
• XLogP: 5.02
• TPSA: 234.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	977.25
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[[3-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[[3-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170182131) is (2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[[3-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[[3-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[[3-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(N3CCN(CCN4CCC(Nc5cc(-c6ccccc6O)nnc5/C(N)=N/CC(C)(C)O)CC4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[[3-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is BARSGIYGYREFRZ-FYKNEPJMSA-N. The full InChI is InChI=1S/C51H68N12O6S/c1-31(2)45(50(67)63-28-37(64)25-41(63)49(66)55-32(3)34-11-13-35(14-12-34)47-33(4)54-30-70-47)43-27-44(59-69-43)62-23-21-61(22-24-62)20-19-60-17-15-36(16-18-60)56-40-26-39(38-9-7-8-10-42(38)65)57-58-46(40)48(52)53-29-51(5,6)68/h7-14,26-27,30-32,36-37,41,45,64-65,68H,15-25,28-29H2,1-6H3,(H2,52,53)(H,55,66)(H,56,57)/t32-,37+,41-,45?/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[[3-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[[3-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 977.25 g/mol, XLogP of 5.02, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[[3-[N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170182131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).