(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C47H52N8O6S2 — CID 166128082

About (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166128082) has the molecular formula C47H52N8O6S2 and a molecular weight of 889.12 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166128082
• Molecular Formula: C47H52N8O6S2
• Molecular Weight: 889.12 g/mol
• Exact Mass: 888.35
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(C3CCN(C(=O)CN4CC(c5cc6cc(-c7ccccc7O)nnc6s5)C4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C47H52N8O6S2/c1-26(2)43(47(60)55-23-34(56)19-38(55)45(59)49-27(3)29-9-11-31(12-10-29)44-28(4)48-25-62-44)40-20-36(52-61-40)30-13-15-54(16-14-30)42(58)24-53-21-33(22-53)41-18-32-17-37(50-51-46(32)63-41)35-7-5-6-8-39(35)57/h5-12,17-18,20,25-27,30,33-34,38,43,56-57H,13-16,19,21-24H2,1-4H3,(H,49,59)/t27-,34+,38-,43-/m0/s1
• InChIKey: DXIRTQMTDFDTOF-ZOSIYKRFSA-N
• XLogP: 6.87
• TPSA: 178.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.12
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166128082) is (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-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-[(2S)-2-[3-[1-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(C3CCN(C(=O)CN4CC(c5cc6cc(-c7ccccc7O)nnc6s5)C4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is DXIRTQMTDFDTOF-ZOSIYKRFSA-N. The full InChI is InChI=1S/C47H52N8O6S2/c1-26(2)43(47(60)55-23-34(56)19-38(55)45(59)49-27(3)29-9-11-31(12-10-29)44-28(4)48-25-62-44)40-20-36(52-61-40)30-13-15-54(16-14-30)42(58)24-53-21-33(22-53)41-18-32-17-37(50-51-46(32)63-41)35-7-5-6-8-39(35)57/h5-12,17-18,20,25-27,30,33-34,38,43,56-57H,13-16,19,21-24H2,1-4H3,(H,49,59)/t27-,34+,38-,43-/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[1-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 889.12 g/mol, XLogP of 6.87, 12 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-[(2S)-2-[3-[1-[2-[3-[3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]azetidin-1-yl]acetyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166128082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).