(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-(2-hydroxyphenyl)-5-methyl-5H-pyrrolo[3,4-c]pyridazin-6-ium-6-yl]azetidine-1-carbonyl]cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C48H55N8O6S+ — CID 177281851

About (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-(2-hydroxyphenyl)-5-methyl-5H-pyrrolo[3,4-c]pyridazin-6-ium-6-yl]azetidine-1-carbonyl]cyclohexyl]-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-[(2R)-2-[3-[4-[3-[3-(2-hydroxyphenyl)-5-methyl-5H-pyrrolo[3,4-c]pyridazin-6-ium-6-yl]azetidine-1-carbonyl]cyclohexyl]-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 177281851) has the molecular formula C48H55N8O6S+ and a molecular weight of 872.09 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-(2-hydroxyphenyl)-5-methyl-5H-pyrrolo[3,4-c]pyridazin-6-ium-6-yl]azetidine-1-carbonyl]cyclohexyl]-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-[(2R)-2-[3-[4-[3-[3-(2-hydroxyphenyl)-5-methyl-5H-pyrrolo[3,4-c]pyridazin-6-ium-6-yl]azetidine-1-carbonyl]cyclohexyl]-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: 177281851
• Molecular Formula: C48H55N8O6S+
• Molecular Weight: 872.09 g/mol
• Exact Mass: 871.40
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-(2-hydroxyphenyl)-5-methyl-5H-pyrrolo[3,4-c]pyridazin-6-ium-6-yl]azetidine-1-carbonyl]cyclohexyl]-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@@H](c2cc(C3CCC(C(=O)N4CC([N+]5=Cc6nnc(-c7ccccc7O)cc6C5C)C4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C48H54N8O6S/c1-26(2)44(48(61)56-23-35(57)18-41(56)46(59)50-27(3)30-10-14-32(15-11-30)45-28(4)49-25-63-45)43-20-38(53-62-43)31-12-16-33(17-13-31)47(60)54-21-34(22-54)55-24-40-37(29(55)5)19-39(51-52-40)36-8-6-7-9-42(36)58/h6-11,14-15,19-20,24-27,29,31,33-35,41,44,57H,12-13,16-18,21-23H2,1-5H3,(H,50,59)/p+1/t27-,29?,31?,33?,35+,41-,44+/m0/s1
• InChIKey: FRLGLBFCPILSDU-FMSFECOYSA-O
• XLogP: 6.54
• TPSA: 177.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.09
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-(2-hydroxyphenyl)-5-methyl-5H-pyrrolo[3,4-c]pyridazin-6-ium-6-yl]azetidine-1-carbonyl]cyclohexyl]-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-[(2R)-2-[3-[4-[3-[3-(2-hydroxyphenyl)-5-methyl-5H-pyrrolo[3,4-c]pyridazin-6-ium-6-yl]azetidine-1-carbonyl]cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 177281851) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-(2-hydroxyphenyl)-5-methyl-5H-pyrrolo[3,4-c]pyridazin-6-ium-6-yl]azetidine-1-carbonyl]cyclohexyl]-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-[(2R)-2-[3-[4-[3-[3-(2-hydroxyphenyl)-5-methyl-5H-pyrrolo[3,4-c]pyridazin-6-ium-6-yl]azetidine-1-carbonyl]cyclohexyl]-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-[(2R)-2-[3-[4-[3-[3-(2-hydroxyphenyl)-5-methyl-5H-pyrrolo[3,4-c]pyridazin-6-ium-6-yl]azetidine-1-carbonyl]cyclohexyl]-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@@H](c2cc(C3CCC(C(=O)N4CC([N+]5=Cc6nnc(-c7ccccc7O)cc6C5C)C4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-(2-hydroxyphenyl)-5-methyl-5H-pyrrolo[3,4-c]pyridazin-6-ium-6-yl]azetidine-1-carbonyl]cyclohexyl]-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 FRLGLBFCPILSDU-FMSFECOYSA-O. The full InChI is InChI=1S/C48H54N8O6S/c1-26(2)44(48(61)56-23-35(57)18-41(56)46(59)50-27(3)30-10-14-32(15-11-30)45-28(4)49-25-63-45)43-20-38(53-62-43)31-12-16-33(17-13-31)47(60)54-21-34(22-54)55-24-40-37(29(55)5)19-39(51-52-40)36-8-6-7-9-42(36)58/h6-11,14-15,19-20,24-27,29,31,33-35,41,44,57H,12-13,16-18,21-23H2,1-5H3,(H,50,59)/p+1/t27-,29?,31?,33?,35+,41-,44+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-(2-hydroxyphenyl)-5-methyl-5H-pyrrolo[3,4-c]pyridazin-6-ium-6-yl]azetidine-1-carbonyl]cyclohexyl]-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-[(2R)-2-[3-[4-[3-[3-(2-hydroxyphenyl)-5-methyl-5H-pyrrolo[3,4-c]pyridazin-6-ium-6-yl]azetidine-1-carbonyl]cyclohexyl]-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 872.09 g/mol, XLogP of 6.54, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[3-[3-(2-hydroxyphenyl)-5-methyl-5H-pyrrolo[3,4-c]pyridazin-6-ium-6-yl]azetidine-1-carbonyl]cyclohexyl]-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 177281851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).