(2S,4R)-4-hydroxy-1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-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

C42H45N7O6S2 — CID 174227870

About (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-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)thieno[2,3-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 174227870) has the molecular formula C42H45N7O6S2 and a molecular weight of 808.00 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-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)thieno[2,3-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: 174227870
• Molecular Formula: C42H45N7O6S2
• Molecular Weight: 808.00 g/mol
• Exact Mass: 807.29
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-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(c4cc5cc(-c6ccccc6O)nnc5s4)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C42H45N7O6S2/c1-23(2)38(42(53)49-21-30(50)17-33(49)40(52)44-24(3)26-9-11-27(12-10-26)39-25(4)43-22-56-39)35-18-37(47-55-35)54-14-13-48-19-29(20-48)36-16-28-15-32(45-46-41(28)57-36)31-7-5-6-8-34(31)51/h5-12,15-16,18,22-24,29-30,33,38,50-51H,13-14,17,19-21H2,1-4H3,(H,44,52)/t24?,30-,33+,38?/m1/s1
• InChIKey: CCAFPSKZUGJXOG-DZPKTDSXSA-N
• XLogP: 6.54
• TPSA: 167.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.00
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-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)thieno[2,3-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 174227870) is (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-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)thieno[2,3-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)thieno[2,3-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(c4cc5cc(-c6ccccc6O)nnc5s4)C3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-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 CCAFPSKZUGJXOG-DZPKTDSXSA-N. The full InChI is InChI=1S/C42H45N7O6S2/c1-23(2)38(42(53)49-21-30(50)17-33(49)40(52)44-24(3)26-9-11-27(12-10-26)39-25(4)43-22-56-39)35-18-37(47-55-35)54-14-13-48-19-29(20-48)36-16-28-15-32(45-46-41(28)57-36)31-7-5-6-8-34(31)51/h5-12,15-16,18,22-24,29-30,33,38,50-51H,13-14,17,19-21H2,1-4H3,(H,44,52)/t24?,30-,33+,38?/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-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)thieno[2,3-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 808.00 g/mol, XLogP of 6.54, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-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 174227870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).