(2S,4R)-4-hydroxy-1-N-[3-[6-[(3R)-3-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]-5-methyl-3-pyridinyl]-1,2-oxazol-5-yl]-2-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide

C47H49N9O5S2 — CID 177281938

About (2S,4R)-4-hydroxy-1-N-[3-[6-[(3R)-3-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]-5-methyl-3-pyridinyl]-1,2-oxazol-5-yl]-2-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide

(2S,4R)-4-hydroxy-1-N-[3-[6-[(3R)-3-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]-5-methyl-3-pyridinyl]-1,2-oxazol-5-yl]-2-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide (PubChem CID 177281938) has the molecular formula C47H49N9O5S2 and a molecular weight of 884.10 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-N-[3-[6-[(3R)-3-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]-5-methyl-3-pyridinyl]-1,2-oxazol-5-yl]-2-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-N-[3-[6-[(3R)-3-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]-5-methyl-3-pyridinyl]-1,2-oxazol-5-yl]-2-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
• PubChem CID: 177281938
• Molecular Formula: C47H49N9O5S2
• Molecular Weight: 884.10 g/mol
• Exact Mass: 883.33
• IUPAC Name: (2S,4R)-4-hydroxy-1-N-[3-[6-[(3R)-3-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]-5-methyl-3-pyridinyl]-1,2-oxazol-5-yl]-2-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
• SMILES: Cc1cc(-c2cc(N(C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)C)on2)cnc1N1CC[C@@H](c2sc3nnc(-c4ccccc4O)cc3c2C)C1
• InChI: InChI=1S/C47H49N9O5S2/c1-25(2)56(47(60)55-23-34(57)18-39(55)45(59)50-28(5)30-11-13-31(14-12-30)43-29(6)49-24-62-43)41-20-37(53-61-41)33-17-26(3)44(48-21-33)54-16-15-32(22-54)42-27(4)36-19-38(51-52-46(36)63-42)35-9-7-8-10-40(35)58/h7-14,17,19-21,24-25,28,32,34,39,57-58H,15-16,18,22-23H2,1-6H3,(H,50,59)/t28-,32+,34+,39-/m0/s1
• InChIKey: YYTVZMCRPQBPAH-OPLDLQJHSA-N
• XLogP: 8.80
• TPSA: 173.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.10
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-N-[3-[6-[(3R)-3-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]-5-methyl-3-pyridinyl]-1,2-oxazol-5-yl]-2-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-N-[3-[6-[(3R)-3-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]-5-methyl-3-pyridinyl]-1,2-oxazol-5-yl]-2-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide (CID 177281938) is (2S,4R)-4-hydroxy-1-N-[3-[6-[(3R)-3-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]-5-methyl-3-pyridinyl]-1,2-oxazol-5-yl]-2-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-N-[3-[6-[(3R)-3-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]-5-methyl-3-pyridinyl]-1,2-oxazol-5-yl]-2-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-N-[3-[6-[(3R)-3-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]-5-methyl-3-pyridinyl]-1,2-oxazol-5-yl]-2-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide is Cc1cc(-c2cc(N(C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)C)on2)cnc1N1CC[C@@H](c2sc3nnc(-c4ccccc4O)cc3c2C)C1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-N-[3-[6-[(3R)-3-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]-5-methyl-3-pyridinyl]-1,2-oxazol-5-yl]-2-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide?

The InChIKey is YYTVZMCRPQBPAH-OPLDLQJHSA-N. The full InChI is InChI=1S/C47H49N9O5S2/c1-25(2)56(47(60)55-23-34(57)18-39(55)45(59)50-28(5)30-11-13-31(14-12-30)43-29(6)49-24-62-43)41-20-37(53-61-41)33-17-26(3)44(48-21-33)54-16-15-32(22-54)42-27(4)36-19-38(51-52-46(36)63-42)35-9-7-8-10-40(35)58/h7-14,17,19-21,24-25,28,32,34,39,57-58H,15-16,18,22-23H2,1-6H3,(H,50,59)/t28-,32+,34+,39-/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-N-[3-[6-[(3R)-3-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]-5-methyl-3-pyridinyl]-1,2-oxazol-5-yl]-2-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide?

(2S,4R)-4-hydroxy-1-N-[3-[6-[(3R)-3-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]-5-methyl-3-pyridinyl]-1,2-oxazol-5-yl]-2-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide has a molecular weight of 884.10 g/mol, XLogP of 8.80, 10 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-N-[3-[6-[(3R)-3-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]-5-methyl-3-pyridinyl]-1,2-oxazol-5-yl]-2-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-N-propan-2-ylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 177281938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).