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

C49H52N8O5S2 — CID 177281904

About (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-4-methyl-3-pyridinyl]-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-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-4-methyl-3-pyridinyl]-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 177281904) has the molecular formula C49H52N8O5S2 and a molecular weight of 897.14 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-4-methyl-3-pyridinyl]-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-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-4-methyl-3-pyridinyl]-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: 177281904
• Molecular Formula: C49H52N8O5S2
• Molecular Weight: 897.14 g/mol
• Exact Mass: 896.35
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-4-methyl-3-pyridinyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(N2CCC(c3sc4nnc(-c5ccccc5O)cc4c3C)CC2)ncc1-c1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)C)on1
• InChI: InChI=1S/C49H52N8O5S2/c1-26(2)44(49(61)57-24-34(58)20-40(57)47(60)52-29(5)31-11-13-32(14-12-31)46-30(6)51-25-63-46)42-22-39(55-62-42)37-23-50-43(19-27(37)3)56-17-15-33(16-18-56)45-28(4)36-21-38(53-54-48(36)64-45)35-9-7-8-10-41(35)59/h7-14,19,21-23,25-26,29,33-34,40,44,58-59H,15-18,20,24H2,1-6H3,(H,52,60)/t29-,34+,40-,44+/m0/s1
• InChIKey: IHBJYNNRCDRPKQ-KAWDJKCMSA-N
• XLogP: 9.13
• TPSA: 170.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.14
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-4-methyl-3-pyridinyl]-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-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-4-methyl-3-pyridinyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 177281904) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-4-methyl-3-pyridinyl]-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-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-4-methyl-3-pyridinyl]-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-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-4-methyl-3-pyridinyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1cc(N2CCC(c3sc4nnc(-c5ccccc5O)cc4c3C)CC2)ncc1-c1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)C)on1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-4-methyl-3-pyridinyl]-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 IHBJYNNRCDRPKQ-KAWDJKCMSA-N. The full InChI is InChI=1S/C49H52N8O5S2/c1-26(2)44(49(61)57-24-34(58)20-40(57)47(60)52-29(5)31-11-13-32(14-12-31)46-30(6)51-25-63-46)42-22-39(55-62-42)37-23-50-43(19-27(37)3)56-17-15-33(16-18-56)45-28(4)36-21-38(53-54-48(36)64-45)35-9-7-8-10-41(35)59/h7-14,19,21-23,25-26,29,33-34,40,44,58-59H,15-18,20,24H2,1-6H3,(H,52,60)/t29-,34+,40-,44+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-4-methyl-3-pyridinyl]-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-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-4-methyl-3-pyridinyl]-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 897.14 g/mol, XLogP of 9.13, 11 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-[(2R)-2-[3-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-4-methyl-3-pyridinyl]-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 177281904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).