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

C47H54N10O6S — CID 174182756

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

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 174182756) has the molecular formula C47H54N10O6S and a molecular weight of 887.08 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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-[(2R)-2-[3-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 174182756
• Molecular Formula: C47H54N10O6S
• Molecular Weight: 887.08 g/mol
• Exact Mass: 886.39
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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@@H](c2cc(N3CCN(CC(=O)N4CC(c5cc6cc(-c7ccccc7O)nnc6[nH]5)C4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C47H54N10O6S/c1-27(2)42(46(62)57-24-33(58)20-37(57)45(61)50-47(4,5)32-12-10-29(11-13-32)43-28(3)48-26-64-43)39-21-40(53-63-39)55-16-14-54(15-17-55)25-41(60)56-22-31(23-56)35-18-30-19-36(51-52-44(30)49-35)34-8-6-7-9-38(34)59/h6-13,18-19,21,26-27,31,33,37,42,58-59H,14-17,20,22-25H2,1-5H3,(H,49,52)(H,50,61)/t33-,37+,42-/m1/s1
• InChIKey: OXXBXIUGSZKUBR-QBPCYRJWSA-N
• XLogP: 5.25
• TPSA: 197.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.08
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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-[(2R)-2-[3-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide (CID 174182756) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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-[(2R)-2-[3-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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-[(2R)-2-[3-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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@@H](c2cc(N3CCN(CC(=O)N4CC(c5cc6cc(-c7ccccc7O)nnc6[nH]5)C4)CC3)no2)C(C)C)cc1.

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

The InChIKey is OXXBXIUGSZKUBR-QBPCYRJWSA-N. The full InChI is InChI=1S/C47H54N10O6S/c1-27(2)42(46(62)57-24-33(58)20-37(57)45(61)50-47(4,5)32-12-10-29(11-13-32)43-28(3)48-26-64-43)39-21-40(53-63-39)55-16-14-54(15-17-55)25-41(60)56-22-31(23-56)35-18-30-19-36(51-52-44(30)49-35)34-8-6-7-9-38(34)59/h6-13,18-19,21,26-27,31,33,37,42,58-59H,14-17,20,22-25H2,1-5H3,(H,49,52)(H,50,61)/t33-,37+,42-/m1/s1.

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

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 887.08 g/mol, XLogP of 5.25, 12 rotatable bonds, 4 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-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174182756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).