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

C45H50N8O7S — CID 170334245

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

(2S,4R)-4-hydroxy-1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)-5-(oxetan-3-yl)pyrrolo[3,2-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170334245) has the molecular formula C45H50N8O7S and a molecular weight of 847.01 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)-5-(oxetan-3-yl)pyrrolo[3,2-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[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-[2-[3-[3-(2-hydroxyphenyl)-5-(oxetan-3-yl)pyrrolo[3,2-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170334245
• Molecular Formula: C45H50N8O7S
• Molecular Weight: 847.01 g/mol
• Exact Mass: 846.35
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)-5-(oxetan-3-yl)pyrrolo[3,2-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCN3CC(c4cc5nnc(-c6ccccc6O)cc5n4C4COC4)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C45H50N8O7S/c1-25(2)42(45(57)52-21-32(54)15-38(52)44(56)47-26(3)28-9-11-29(12-10-28)43-27(4)46-24-61-43)40-18-41(50-60-40)59-14-13-51-19-30(20-51)36-17-35-37(53(36)31-22-58-23-31)16-34(48-49-35)33-7-5-6-8-39(33)55/h5-12,16-18,24-26,30-32,38,42,54-55H,13-15,19-23H2,1-4H3,(H,47,56)/t26?,32-,38+,42?/m1/s1
• InChIKey: YMHWYONAOAFENF-UJGYWWOSSA-N
• XLogP: 5.85
• TPSA: 181.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.01
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)-5-(oxetan-3-yl)pyrrolo[3,2-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[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-[2-[3-[3-(2-hydroxyphenyl)-5-(oxetan-3-yl)pyrrolo[3,2-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170334245) is (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)-5-(oxetan-3-yl)pyrrolo[3,2-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[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-[2-[3-[3-(2-hydroxyphenyl)-5-(oxetan-3-yl)pyrrolo[3,2-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[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-[2-[3-[3-(2-hydroxyphenyl)-5-(oxetan-3-yl)pyrrolo[3,2-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCN3CC(c4cc5nnc(-c6ccccc6O)cc5n4C4COC4)C3)no2)C(C)C)cc1.

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

The InChIKey is YMHWYONAOAFENF-UJGYWWOSSA-N. The full InChI is InChI=1S/C45H50N8O7S/c1-25(2)42(45(57)52-21-32(54)15-38(52)44(56)47-26(3)28-9-11-29(12-10-28)43-27(4)46-24-61-43)40-18-41(50-60-40)59-14-13-51-19-30(20-51)36-17-35-37(53(36)31-22-58-23-31)16-34(48-49-35)33-7-5-6-8-39(33)55/h5-12,16-18,24-26,30-32,38,42,54-55H,13-15,19-23H2,1-4H3,(H,47,56)/t26?,32-,38+,42?/m1/s1.

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

(2S,4R)-4-hydroxy-1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)-5-(oxetan-3-yl)pyrrolo[3,2-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 847.01 g/mol, XLogP of 5.85, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)-5-(oxetan-3-yl)pyrrolo[3,2-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170334245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).