2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C39H48N8O4S — CID 159148993

About 2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 159148993) has the molecular formula C39H48N8O4S and a molecular weight of 724.93 g/mol. Its IUPAC name is 2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 159148993
• Molecular Formula: C39H48N8O4S
• Molecular Weight: 724.93 g/mol
• Exact Mass: 724.35
• IUPAC Name: 2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• SMILES: C=C(N[C@@H](C)c1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CC1CN(c2cc(-c3ccccc3O)nnc2N)C1)C(C)(C)C
• InChI: InChI=1S/C39H48N8O4S/c1-22(26-11-13-27(14-12-26)35-24(3)41-21-52-35)42-23(2)31-16-28(48)20-47(31)38(51)36(39(4,5)6)43-34(50)15-25-18-46(19-25)32-17-30(44-45-37(32)40)29-9-7-8-10-33(29)49/h7-14,17,21-22,25,28,31,36,42,48-49H,2,15-16,18-20H2,1,3-6H3,(H2,40,45)(H,43,50)/t22-,28+,31-,36+/m0/s1
• InChIKey: KJASNPWAWVMLFH-BCSBYHHHSA-N
• XLogP: 5.05
• TPSA: 169.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.93
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of 2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 159148993) is 2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for 2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for 2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is C=C(N[C@@H](C)c1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CC1CN(c2cc(-c3ccccc3O)nnc2N)C1)C(C)(C)C.

What is the InChIKey of 2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The InChIKey is KJASNPWAWVMLFH-BCSBYHHHSA-N. The full InChI is InChI=1S/C39H48N8O4S/c1-22(26-11-13-27(14-12-26)35-24(3)41-21-52-35)42-23(2)31-16-28(48)20-47(31)38(51)36(39(4,5)6)43-34(50)15-25-18-46(19-25)32-17-30(44-45-37(32)40)29-9-7-8-10-33(29)49/h7-14,17,21-22,25,28,31,36,42,48-49H,2,15-16,18-20H2,1,3-6H3,(H2,40,45)(H,43,50)/t22-,28+,31-,36+/m0/s1.

What are the key properties of 2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 724.93 g/mol, XLogP of 5.05, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 159148993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).