(2S,4R)-1-[(2S)-2-[3-[2-[[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C47H50N10O7S — CID 139546289

About (2S,4R)-1-[(2S)-2-[3-[2-[[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[2-[[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 139546289) has the molecular formula C47H50N10O7S and a molecular weight of 899.05 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[2-[[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 139546289
• Molecular Formula: C47H50N10O7S
• Molecular Weight: 899.05 g/mol
• Exact Mass: 898.36
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-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@H](c2cc(OCCOc3ccc(C(C)n4cc(-c5cc(-c6ccccc6O)nnc5N)cn4)cn3)no2)C(C)C)cc1
• InChI: InChI=1S/C47H50N10O7S/c1-26(2)43(47(61)56-24-34(58)18-38(56)46(60)52-27(3)30-10-12-31(13-11-30)44-28(4)50-25-65-44)40-20-42(55-64-40)63-17-16-62-41-15-14-32(21-49-41)29(5)57-23-33(22-51-57)36-19-37(53-54-45(36)48)35-8-6-7-9-39(35)59/h6-15,19-23,25-27,29,34,38,43,58-59H,16-18,24H2,1-5H3,(H2,48,54)(H,52,60)/t27-,29?,34+,38-,43-/m0/s1
• InChIKey: ZETWHGZLIQBPQF-UHEICAHCSA-N
• XLogP: 6.76
• TPSA: 229.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.05
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[3-[2-[[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 139546289) is (2S,4R)-1-[(2S)-2-[3-[2-[[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[2-[[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[2-[[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-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@H](c2cc(OCCOc3ccc(C(C)n4cc(-c5cc(-c6ccccc6O)nnc5N)cn4)cn3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[2-[[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is ZETWHGZLIQBPQF-UHEICAHCSA-N. The full InChI is InChI=1S/C47H50N10O7S/c1-26(2)43(47(61)56-24-34(58)18-38(56)46(60)52-27(3)30-10-12-31(13-11-30)44-28(4)50-25-65-44)40-20-42(55-64-40)63-17-16-62-41-15-14-32(21-49-41)29(5)57-23-33(22-51-57)36-19-37(53-54-45(36)48)35-8-6-7-9-39(35)59/h6-15,19-23,25-27,29,34,38,43,58-59H,16-18,24H2,1-5H3,(H2,48,54)(H,52,60)/t27-,29?,34+,38-,43-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[2-[[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[2-[[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 899.05 g/mol, XLogP of 6.76, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[2-[[5-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]-2-pyridinyl]oxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139546289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).