(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[(2S)-1-[4-[4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C49H62N10O6S — CID 166965883

About (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[(2S)-1-[4-[4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propan-2-yl]oxy-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-[(2S)-1-[4-[4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propan-2-yl]oxy-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 166965883) has the molecular formula C49H62N10O6S and a molecular weight of 919.17 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[(2S)-1-[4-[4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propan-2-yl]oxy-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-[(2S)-1-[4-[4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propan-2-yl]oxy-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: 166965883
• Molecular Formula: C49H62N10O6S
• Molecular Weight: 919.17 g/mol
• Exact Mass: 918.46
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[(2S)-1-[4-[4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propan-2-yl]oxy-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(O[C@@H](C)CN3CCC(N4CCN5c6cc(-c7ccccc7O)nnc6NC(C)C5C4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C49H62N10O6S/c1-28(2)45(49(63)59-25-36(60)21-40(59)48(62)52-30(4)33-11-13-34(14-12-33)46-32(6)50-27-66-46)43-23-44(55-65-43)64-29(3)24-56-17-15-35(16-18-56)57-19-20-58-39-22-38(37-9-7-8-10-42(37)61)53-54-47(39)51-31(5)41(58)26-57/h7-14,22-23,27-31,35-36,40-41,45,60-61H,15-21,24-26H2,1-6H3,(H,51,54)(H,52,62)/t29-,30-,31?,36+,40-,41?,45+/m0/s1
• InChIKey: MJSSVTKDAVQNQV-GMHIMMEISA-N
• XLogP: 6.08
• TPSA: 185.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.17
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[(2S)-1-[4-[4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propan-2-yl]oxy-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-[(2S)-1-[4-[4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166965883) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[(2S)-1-[4-[4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propan-2-yl]oxy-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-[(2S)-1-[4-[4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propan-2-yl]oxy-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-[(2S)-1-[4-[4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propan-2-yl]oxy-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(O[C@@H](C)CN3CCC(N4CCN5c6cc(-c7ccccc7O)nnc6NC(C)C5C4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[(2S)-1-[4-[4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propan-2-yl]oxy-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 MJSSVTKDAVQNQV-GMHIMMEISA-N. The full InChI is InChI=1S/C49H62N10O6S/c1-28(2)45(49(63)59-25-36(60)21-40(59)48(62)52-30(4)33-11-13-34(14-12-33)46-32(6)50-27-66-46)43-23-44(55-65-43)64-29(3)24-56-17-15-35(16-18-56)57-19-20-58-39-22-38(37-9-7-8-10-42(37)61)53-54-47(39)51-31(5)41(58)26-57/h7-14,22-23,27-31,35-36,40-41,45,60-61H,15-21,24-26H2,1-6H3,(H,51,54)(H,52,62)/t29-,30-,31?,36+,40-,41?,45+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[(2S)-1-[4-[4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propan-2-yl]oxy-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-[(2S)-1-[4-[4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propan-2-yl]oxy-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 919.17 g/mol, XLogP of 6.08, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[(2S)-1-[4-[4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propan-2-yl]oxy-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 166965883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).