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

C50H53N7O6S2 — CID 177281929

About (2S,4R)-4-hydroxy-1-[(2R)-2-[4-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-5-methoxy-3-pyridinyl]furan-2-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-[4-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-5-methoxy-3-pyridinyl]furan-2-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 177281929) has the molecular formula C50H53N7O6S2 and a molecular weight of 912.15 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[4-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-5-methoxy-3-pyridinyl]furan-2-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-[4-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-5-methoxy-3-pyridinyl]furan-2-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 177281929
• Molecular Formula: C50H53N7O6S2
• Molecular Weight: 912.15 g/mol
• Exact Mass: 911.35
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[4-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-5-methoxy-3-pyridinyl]furan-2-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(-c2coc([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)C)c2)cnc1N1CCC(c2sc3nnc(-c4ccccc4O)cc3c2C)CC1
• InChI: InChI=1S/C50H53N7O6S2/c1-27(2)44(50(61)57-24-36(58)21-40(57)48(60)53-29(4)31-11-13-32(14-12-31)46-30(5)52-26-64-46)42-20-35(25-63-42)34-19-43(62-6)47(51-23-34)56-17-15-33(16-18-56)45-28(3)38-22-39(54-55-49(38)65-45)37-9-7-8-10-41(37)59/h7-14,19-20,22-23,25-27,29,33,36,40,44,58-59H,15-18,21,24H2,1-6H3,(H,53,60)/t29-,36+,40-,44+/m0/s1
• InChIKey: PRJRHETVWRUBSK-SEPOHEHBSA-N
• XLogP: 9.43
• TPSA: 167.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.15
LogP ≤ 5	9.43
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-[4-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-5-methoxy-3-pyridinyl]furan-2-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-[4-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-5-methoxy-3-pyridinyl]furan-2-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 177281929) is (2S,4R)-4-hydroxy-1-[(2R)-2-[4-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-5-methoxy-3-pyridinyl]furan-2-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-[4-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-5-methoxy-3-pyridinyl]furan-2-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-[4-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-5-methoxy-3-pyridinyl]furan-2-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COc1cc(-c2coc([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)C)c2)cnc1N1CCC(c2sc3nnc(-c4ccccc4O)cc3c2C)CC1.

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

The InChIKey is PRJRHETVWRUBSK-SEPOHEHBSA-N. The full InChI is InChI=1S/C50H53N7O6S2/c1-27(2)44(50(61)57-24-36(58)21-40(57)48(60)53-29(4)31-11-13-32(14-12-31)46-30(5)52-26-64-46)42-20-35(25-63-42)34-19-43(62-6)47(51-23-34)56-17-15-33(16-18-56)45-28(3)38-22-39(54-55-49(38)65-45)37-9-7-8-10-41(37)59/h7-14,19-20,22-23,25-27,29,33,36,40,44,58-59H,15-18,21,24H2,1-6H3,(H,53,60)/t29-,36+,40-,44+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-2-[4-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-5-methoxy-3-pyridinyl]furan-2-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-[4-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-5-methoxy-3-pyridinyl]furan-2-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 912.15 g/mol, XLogP of 9.43, 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-[(2R)-2-[4-[6-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]-5-methoxy-3-pyridinyl]furan-2-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177281929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).