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

C57H73N11O6S — CID 139546252

About (2S,4R)-1-[(2R)-2-[3-[2-[1-[[3-[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]cyclobutyl]methyl]piperidin-4-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[2-[1-[[3-[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]cyclobutyl]methyl]piperidin-4-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 139546252) has the molecular formula C57H73N11O6S and a molecular weight of 1040.35 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[2-[1-[[3-[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]cyclobutyl]methyl]piperidin-4-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[2-[1-[[3-[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]cyclobutyl]methyl]piperidin-4-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 139546252
• Molecular Formula: C57H73N11O6S
• Molecular Weight: 1040.35 g/mol
• Exact Mass: 1039.55
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[2-[1-[[3-[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]cyclobutyl]methyl]piperidin-4-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-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(OCCC3CCN(CC4CC(N5CCC(C(C)n6cc(-c7cc(-c8ccccc8O)nnc7N)cn6)CC5)C4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C57H73N11O6S/c1-34(2)53(57(72)67-32-45(69)26-49(67)56(71)61-35(3)40-10-12-42(13-11-40)54-36(4)59-33-75-54)51-28-52(64-74-51)73-23-18-38-14-19-65(20-15-38)30-39-24-44(25-39)66-21-16-41(17-22-66)37(5)68-31-43(29-60-68)47-27-48(62-63-55(47)58)46-8-6-7-9-50(46)70/h6-13,27-29,31,33-35,37-39,41,44-45,49,53,69-70H,14-26,30,32H2,1-5H3,(H2,58,63)(H,61,71)/t35-,37?,39?,44?,45+,49-,53+/m0/s1
• InChIKey: HRVKYXUUTZELIK-HQXOWXMTSA-N
• XLogP: 8.53
• TPSA: 214.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.35
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[2-[1-[[3-[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]cyclobutyl]methyl]piperidin-4-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[2-[1-[[3-[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]cyclobutyl]methyl]piperidin-4-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 139546252) is (2S,4R)-1-[(2R)-2-[3-[2-[1-[[3-[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]cyclobutyl]methyl]piperidin-4-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[2-[1-[[3-[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]cyclobutyl]methyl]piperidin-4-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[2-[1-[[3-[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]cyclobutyl]methyl]piperidin-4-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-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(OCCC3CCN(CC4CC(N5CCC(C(C)n6cc(-c7cc(-c8ccccc8O)nnc7N)cn6)CC5)C4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[2-[1-[[3-[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]cyclobutyl]methyl]piperidin-4-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is HRVKYXUUTZELIK-HQXOWXMTSA-N. The full InChI is InChI=1S/C57H73N11O6S/c1-34(2)53(57(72)67-32-45(69)26-49(67)56(71)61-35(3)40-10-12-42(13-11-40)54-36(4)59-33-75-54)51-28-52(64-74-51)73-23-18-38-14-19-65(20-15-38)30-39-24-44(25-39)66-21-16-41(17-22-66)37(5)68-31-43(29-60-68)47-27-48(62-63-55(47)58)46-8-6-7-9-50(46)70/h6-13,27-29,31,33-35,37-39,41,44-45,49,53,69-70H,14-26,30,32H2,1-5H3,(H2,58,63)(H,61,71)/t35-,37?,39?,44?,45+,49-,53+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[2-[1-[[3-[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]cyclobutyl]methyl]piperidin-4-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[3-[2-[1-[[3-[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]cyclobutyl]methyl]piperidin-4-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1040.35 g/mol, XLogP of 8.53, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[2-[1-[[3-[4-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]piperidin-1-yl]cyclobutyl]methyl]piperidin-4-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139546252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).