(2S,4R)-4-hydroxy-1-[2-[3-[6-[3-(2-hydroxyphenyl)pyrido[3,2-c]pyridazin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C43H45N9O5S — CID 172586872

About (2S,4R)-4-hydroxy-1-[2-[3-[6-[3-(2-hydroxyphenyl)pyrido[3,2-c]pyridazin-6-yl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[3-(2-hydroxyphenyl)pyrido[3,2-c]pyridazin-6-yl]-2,6-diazaspiro[3.3]heptan-2-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 172586872) has the molecular formula C43H45N9O5S and a molecular weight of 799.96 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[3-[6-[3-(2-hydroxyphenyl)pyrido[3,2-c]pyridazin-6-yl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[3-(2-hydroxyphenyl)pyrido[3,2-c]pyridazin-6-yl]-2,6-diazaspiro[3.3]heptan-2-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: 172586872
• Molecular Formula: C43H45N9O5S
• Molecular Weight: 799.96 g/mol
• Exact Mass: 799.33
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[3-[6-[3-(2-hydroxyphenyl)pyrido[3,2-c]pyridazin-6-yl]-2,6-diazaspiro[3.3]heptan-2-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(N3CC4(C3)CN(c3ccc5nnc(-c6ccccc6O)cc5n3)C4)no2)C(C)C)cc1
• InChI: InChI=1S/C43H45N9O5S/c1-24(2)39(42(56)52-18-29(53)15-34(52)41(55)45-25(3)27-9-11-28(12-10-27)40-26(4)44-23-58-40)36-17-38(49-57-36)51-21-43(22-51)19-50(20-43)37-14-13-31-33(46-37)16-32(48-47-31)30-7-5-6-8-35(30)54/h5-14,16-17,23-25,29,34,39,53-54H,15,18-22H2,1-4H3,(H,45,55)/t25-,29+,34-,39?/m0/s1
• InChIKey: CLLUIBGUNLVWJW-GNJRELBOSA-N
• XLogP: 5.72
• TPSA: 173.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.96
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-[3-[6-[3-(2-hydroxyphenyl)pyrido[3,2-c]pyridazin-6-yl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[3-(2-hydroxyphenyl)pyrido[3,2-c]pyridazin-6-yl]-2,6-diazaspiro[3.3]heptan-2-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 172586872) is (2S,4R)-4-hydroxy-1-[2-[3-[6-[3-(2-hydroxyphenyl)pyrido[3,2-c]pyridazin-6-yl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[3-(2-hydroxyphenyl)pyrido[3,2-c]pyridazin-6-yl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[3-(2-hydroxyphenyl)pyrido[3,2-c]pyridazin-6-yl]-2,6-diazaspiro[3.3]heptan-2-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(N3CC4(C3)CN(c3ccc5nnc(-c6ccccc6O)cc5n3)C4)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-[3-[6-[3-(2-hydroxyphenyl)pyrido[3,2-c]pyridazin-6-yl]-2,6-diazaspiro[3.3]heptan-2-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 CLLUIBGUNLVWJW-GNJRELBOSA-N. The full InChI is InChI=1S/C43H45N9O5S/c1-24(2)39(42(56)52-18-29(53)15-34(52)41(55)45-25(3)27-9-11-28(12-10-27)40-26(4)44-23-58-40)36-17-38(49-57-36)51-21-43(22-51)19-50(20-43)37-14-13-31-33(46-37)16-32(48-47-31)30-7-5-6-8-35(30)54/h5-14,16-17,23-25,29,34,39,53-54H,15,18-22H2,1-4H3,(H,45,55)/t25-,29+,34-,39?/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[2-[3-[6-[3-(2-hydroxyphenyl)pyrido[3,2-c]pyridazin-6-yl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[3-(2-hydroxyphenyl)pyrido[3,2-c]pyridazin-6-yl]-2,6-diazaspiro[3.3]heptan-2-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 799.96 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[2-[3-[6-[3-(2-hydroxyphenyl)pyrido[3,2-c]pyridazin-6-yl]-2,6-diazaspiro[3.3]heptan-2-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 172586872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).