(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[(3S)-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide

C46H54N8O6S — CID 174182745

About (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[(3S)-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[(3S)-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 174182745) has the molecular formula C46H54N8O6S and a molecular weight of 847.06 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[(3S)-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[(3S)-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 174182745
• Molecular Formula: C46H54N8O6S
• Molecular Weight: 847.06 g/mol
• Exact Mass: 846.39
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[(3S)-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@](C)(c2cc(OCCN3CC[C@H](c4[nH]c5nnc(-c6ccccc6O)cc5c4C)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C46H54N8O6S/c1-26(2)46(7,44(58)54-24-32(55)20-36(54)43(57)49-45(5,6)31-14-12-29(13-15-31)41-28(4)47-25-61-41)38-22-39(52-60-38)59-19-18-53-17-16-30(23-53)40-27(3)34-21-35(50-51-42(34)48-40)33-10-8-9-11-37(33)56/h8-15,21-22,25-26,30,32,36,55-56H,16-20,23-24H2,1-7H3,(H,48,51)(H,49,57)/t30-,32+,36-,46-/m0/s1
• InChIKey: CKBURNYSRWRBMI-MJPIUFLASA-N
• XLogP: 6.85
• TPSA: 182.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.06
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[(3S)-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[(3S)-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide (CID 174182745) is (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[(3S)-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[(3S)-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[(3S)-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@](C)(c2cc(OCCN3CC[C@H](c4[nH]c5nnc(-c6ccccc6O)cc5c4C)C3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[(3S)-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is CKBURNYSRWRBMI-MJPIUFLASA-N. The full InChI is InChI=1S/C46H54N8O6S/c1-26(2)46(7,44(58)54-24-32(55)20-36(54)43(57)49-45(5,6)31-14-12-29(13-15-31)41-28(4)47-25-61-41)38-22-39(52-60-38)59-19-18-53-17-16-30(23-53)40-27(3)34-21-35(50-51-42(34)48-40)33-10-8-9-11-37(33)56/h8-15,21-22,25-26,30,32,36,55-56H,16-20,23-24H2,1-7H3,(H,48,51)(H,49,57)/t30-,32+,36-,46-/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[(3S)-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[(3S)-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 847.06 g/mol, XLogP of 6.85, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[(3S)-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174182745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).