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

C46H48N10O5S — CID 170390348

About (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-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-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-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 170390348) has the molecular formula C46H48N10O5S and a molecular weight of 853.02 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-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-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-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: 170390348
• Molecular Formula: C46H48N10O5S
• Molecular Weight: 853.02 g/mol
• Exact Mass: 852.35
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-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(-c3cnc(N4CCC(c5cc6nnc(-c7ccccc7O)cc6[nH]5)CC4)nc3)no2)C(C)C)cc1
• InChI: InChI=1S/C46H48N10O5S/c1-25(2)42(45(60)56-23-32(57)17-39(56)44(59)50-26(3)28-9-11-30(12-10-28)43-27(4)49-24-62-43)41-20-35(54-61-41)31-21-47-46(48-22-31)55-15-13-29(14-16-55)34-18-38-37(51-34)19-36(52-53-38)33-7-5-6-8-40(33)58/h5-12,18-22,24-26,29,32,39,42,51,57-58H,13-17,23H2,1-4H3,(H,50,59)/t26-,32+,39-,42-/m0/s1
• InChIKey: YHDXYUDFFIDBPQ-RCKGXAQISA-N
• XLogP: 7.17
• TPSA: 199.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.02
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-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-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-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 170390348) is (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-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-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-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-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-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(-c3cnc(N4CCC(c5cc6nnc(-c7ccccc7O)cc6[nH]5)CC4)nc3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-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 YHDXYUDFFIDBPQ-RCKGXAQISA-N. The full InChI is InChI=1S/C46H48N10O5S/c1-25(2)42(45(60)56-23-32(57)17-39(56)44(59)50-26(3)28-9-11-30(12-10-28)43-27(4)49-24-62-43)41-20-35(54-61-41)31-21-47-46(48-22-31)55-15-13-29(14-16-55)34-18-38-37(51-34)19-36(52-53-38)33-7-5-6-8-40(33)58/h5-12,18-22,24-26,29,32,39,42,51,57-58H,13-17,23H2,1-4H3,(H,50,59)/t26-,32+,39-,42-/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-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-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-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 853.02 g/mol, XLogP of 7.17, 11 rotatable bonds, 4 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-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-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 170390348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).