(2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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

C59H79N11O7S — CID 146339902

About (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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-[4-[[4-[3-[[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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 146339902) has the molecular formula C59H79N11O7S and a molecular weight of 1086.42 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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-[4-[[4-[3-[[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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: 146339902
• Molecular Formula: C59H79N11O7S
• Molecular Weight: 1086.42 g/mol
• Exact Mass: 1085.59
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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(N3CCC(CN4CCC(OC5CC(CN6CCOC7(CCN(c8cc(-c9ccccc9O)nnc8N)CC7)C6)C5)CC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C59H79N11O7S/c1-37(2)54(58(74)70-34-44(71)29-50(70)57(73)62-38(3)42-9-11-43(12-10-42)55-39(4)61-36-78-55)52-31-53(65-77-52)69-21-13-40(14-22-69)32-66-19-15-45(16-20-66)76-46-27-41(28-46)33-67-25-26-75-59(35-67)17-23-68(24-18-59)49-30-48(63-64-56(49)60)47-7-5-6-8-51(47)72/h5-12,30-31,36-38,40-41,44-46,50,54,71-72H,13-29,32-35H2,1-4H3,(H2,60,64)(H,62,73)/t38-,41?,44+,46?,50-,54+/m0/s1
• InChIKey: FFCOOROAKMQCPW-BLXZDDCESA-N
• XLogP: 7.28
• TPSA: 212.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.42
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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-[4-[[4-[3-[[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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 146339902) is (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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-[4-[[4-[3-[[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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-[4-[[4-[3-[[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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(N3CCC(CN4CCC(OC5CC(CN6CCOC7(CCN(c8cc(-c9ccccc9O)nnc8N)CC7)C6)C5)CC4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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 FFCOOROAKMQCPW-BLXZDDCESA-N. The full InChI is InChI=1S/C59H79N11O7S/c1-37(2)54(58(74)70-34-44(71)29-50(70)57(73)62-38(3)42-9-11-43(12-10-42)55-39(4)61-36-78-55)52-31-53(65-77-52)69-21-13-40(14-22-69)32-66-19-15-45(16-20-66)76-46-27-41(28-46)33-67-25-26-75-59(35-67)17-23-68(24-18-59)49-30-48(63-64-56(49)60)47-7-5-6-8-51(47)72/h5-12,30-31,36-38,40-41,44-46,50,54,71-72H,13-29,32-35H2,1-4H3,(H2,60,64)(H,62,73)/t38-,41?,44+,46?,50-,54+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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-[4-[[4-[3-[[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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 1086.42 g/mol, XLogP of 7.28, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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 146339902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).