(2S,4R)-1-[(2R)-2-[3-[3-[4-[1-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]pyrazol-1-yl]ethyl]phenyl]propoxy]-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

C51H53N9O6S — CID 139546146

About (2S,4R)-1-[(2R)-2-[3-[3-[4-[1-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]pyrazol-1-yl]ethyl]phenyl]propoxy]-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-[(2R)-2-[3-[3-[4-[1-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]pyrazol-1-yl]ethyl]phenyl]propoxy]-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 139546146) has the molecular formula C51H53N9O6S and a molecular weight of 920.11 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[3-[4-[1-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]pyrazol-1-yl]ethyl]phenyl]propoxy]-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-[(2R)-2-[3-[3-[4-[1-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]pyrazol-1-yl]ethyl]phenyl]propoxy]-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: 139546146
• Molecular Formula: C51H53N9O6S
• Molecular Weight: 920.11 g/mol
• Exact Mass: 919.38
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[3-[4-[1-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]pyrazol-1-yl]ethyl]phenyl]propoxy]-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(OCCCc3ccc(C(C)n4cc(C#Cc5cc(-c6ccccc6O)nnc5N)cn4)cc3)no2)C(C)C)cc1
• InChI: InChI=1S/C51H53N9O6S/c1-30(2)47(51(64)59-28-40(61)24-43(59)50(63)55-31(3)36-18-20-38(21-19-36)48-32(4)53-29-67-48)45-25-46(58-66-45)65-22-8-9-34-12-15-37(16-13-34)33(5)60-27-35(26-54-60)14-17-39-23-42(56-57-49(39)52)41-10-6-7-11-44(41)62/h6-7,10-13,15-16,18-21,23,25-27,29-31,33,40,43,47,61-62H,8-9,22,24,28H2,1-5H3,(H2,52,57)(H,55,63)/t31-,33?,40+,43-,47+/m0/s1
• InChIKey: QYNSIZIVGZMJRJ-DFCHXZMFSA-N
• XLogP: 7.65
• TPSA: 207.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.11
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[3-[4-[1-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]pyrazol-1-yl]ethyl]phenyl]propoxy]-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-[(2R)-2-[3-[3-[4-[1-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]pyrazol-1-yl]ethyl]phenyl]propoxy]-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 139546146) is (2S,4R)-1-[(2R)-2-[3-[3-[4-[1-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]pyrazol-1-yl]ethyl]phenyl]propoxy]-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-[(2R)-2-[3-[3-[4-[1-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]pyrazol-1-yl]ethyl]phenyl]propoxy]-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-[(2R)-2-[3-[3-[4-[1-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]pyrazol-1-yl]ethyl]phenyl]propoxy]-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(OCCCc3ccc(C(C)n4cc(C#Cc5cc(-c6ccccc6O)nnc5N)cn4)cc3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[3-[4-[1-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]pyrazol-1-yl]ethyl]phenyl]propoxy]-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 QYNSIZIVGZMJRJ-DFCHXZMFSA-N. The full InChI is InChI=1S/C51H53N9O6S/c1-30(2)47(51(64)59-28-40(61)24-43(59)50(63)55-31(3)36-18-20-38(21-19-36)48-32(4)53-29-67-48)45-25-46(58-66-45)65-22-8-9-34-12-15-37(16-13-34)33(5)60-27-35(26-54-60)14-17-39-23-42(56-57-49(39)52)41-10-6-7-11-44(41)62/h6-7,10-13,15-16,18-21,23,25-27,29-31,33,40,43,47,61-62H,8-9,22,24,28H2,1-5H3,(H2,52,57)(H,55,63)/t31-,33?,40+,43-,47+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[3-[4-[1-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]pyrazol-1-yl]ethyl]phenyl]propoxy]-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-[(2R)-2-[3-[3-[4-[1-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]pyrazol-1-yl]ethyl]phenyl]propoxy]-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 920.11 g/mol, XLogP of 7.65, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[3-[4-[1-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]pyrazol-1-yl]ethyl]phenyl]propoxy]-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 139546146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).