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

C40H40N8O6S — CID 167081186

About (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]azetidin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]azetidin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167081186) has the molecular formula C40H40N8O6S and a molecular weight of 760.88 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]azetidin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]azetidin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167081186
• Molecular Formula: C40H40N8O6S
• Molecular Weight: 760.88 g/mol
• Exact Mass: 760.28
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]azetidin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(C3CN(C(=O)c4cc5cc(-c6ccccc6O)nnc5[nH]4)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C40H40N8O6S/c1-21(2)35(40(53)48-19-27(49)14-32(48)38(51)41-16-23-8-10-24(11-9-23)36-22(3)42-20-55-36)34-15-29(46-54-34)26-17-47(18-26)39(52)31-13-25-12-30(44-45-37(25)43-31)28-6-4-5-7-33(28)50/h4-13,15,20-21,26-27,32,35,49-50H,14,16-19H2,1-3H3,(H,41,51)(H,43,45)/t27-,32+,35+/m1/s1
• InChIKey: FRRRHOYKVIJTSW-SBPYCXSISA-N
• XLogP: 5.01
• TPSA: 190.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.88
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]azetidin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]azetidin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167081186) is (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]azetidin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]azetidin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]azetidin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(C3CN(C(=O)c4cc5cc(-c6ccccc6O)nnc5[nH]4)C3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]azetidin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is FRRRHOYKVIJTSW-SBPYCXSISA-N. The full InChI is InChI=1S/C40H40N8O6S/c1-21(2)35(40(53)48-19-27(49)14-32(48)38(51)41-16-23-8-10-24(11-9-23)36-22(3)42-20-55-36)34-15-29(46-54-34)26-17-47(18-26)39(52)31-13-25-12-30(44-45-37(25)43-31)28-6-4-5-7-33(28)50/h4-13,15,20-21,26-27,32,35,49-50H,14,16-19H2,1-3H3,(H,41,51)(H,43,45)/t27-,32+,35+/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]azetidin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]azetidin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 760.88 g/mol, XLogP of 5.01, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]azetidin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167081186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).