(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoacetyl]amino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C44H47N9O8S — CID 170680531

About (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoacetyl]amino]ethoxy]-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-[2-[[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoacetyl]amino]ethoxy]-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 170680531) has the molecular formula C44H47N9O8S and a molecular weight of 861.98 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoacetyl]amino]ethoxy]-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-[2-[[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoacetyl]amino]ethoxy]-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: 170680531
• Molecular Formula: C44H47N9O8S
• Molecular Weight: 861.98 g/mol
• Exact Mass: 861.33
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoacetyl]amino]ethoxy]-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(OCCNC(=O)C(=O)N3CC(c4cc5cc(-c6ccccc6O)nnc5[nH]4)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C44H47N9O8S/c1-23(2)38(43(58)53-21-30(54)17-34(53)41(56)47-24(3)26-9-11-27(12-10-26)39-25(4)46-22-62-39)36-18-37(51-61-36)60-14-13-45-42(57)44(59)52-19-29(20-52)32-15-28-16-33(49-50-40(28)48-32)31-7-5-6-8-35(31)55/h5-12,15-16,18,22-24,29-30,34,38,54-55H,13-14,17,19-21H2,1-4H3,(H,45,57)(H,47,56)(H,48,50)/t24-,30+,34-,38+/m0/s1
• InChIKey: KFUWVIQAGZIBFX-UUQPRHQVSA-N
• XLogP: 4.45
• TPSA: 229.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.98
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoacetyl]amino]ethoxy]-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-[2-[[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoacetyl]amino]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170680531) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoacetyl]amino]ethoxy]-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-[2-[[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoacetyl]amino]ethoxy]-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-[2-[[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoacetyl]amino]ethoxy]-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(OCCNC(=O)C(=O)N3CC(c4cc5cc(-c6ccccc6O)nnc5[nH]4)C3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoacetyl]amino]ethoxy]-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 KFUWVIQAGZIBFX-UUQPRHQVSA-N. The full InChI is InChI=1S/C44H47N9O8S/c1-23(2)38(43(58)53-21-30(54)17-34(53)41(56)47-24(3)26-9-11-27(12-10-26)39-25(4)46-22-62-39)36-18-37(51-61-36)60-14-13-45-42(57)44(59)52-19-29(20-52)32-15-28-16-33(49-50-40(28)48-32)31-7-5-6-8-35(31)55/h5-12,15-16,18,22-24,29-30,34,38,54-55H,13-14,17,19-21H2,1-4H3,(H,45,57)(H,47,56)(H,48,50)/t24-,30+,34-,38+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoacetyl]amino]ethoxy]-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-[2-[[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoacetyl]amino]ethoxy]-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 861.98 g/mol, XLogP of 4.45, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoacetyl]amino]ethoxy]-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 170680531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).