(2S)-1-[(2R)-2-[3-[4-[[2-[(2R)-2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C62H84N12O5S — CID 168903820

About (2S)-1-[(2R)-2-[3-[4-[[2-[(2R)-2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-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)-1-[(2R)-2-[3-[4-[[2-[(2R)-2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-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 168903820) has the molecular formula C62H84N12O5S and a molecular weight of 1109.50 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[3-[4-[[2-[(2R)-2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-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)-1-[(2R)-2-[3-[4-[[2-[(2R)-2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-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: 168903820
• Molecular Formula: C62H84N12O5S
• Molecular Weight: 1109.50 g/mol
• Exact Mass: 1108.64
• IUPAC Name: (2S)-1-[(2R)-2-[3-[4-[[2-[(2R)-2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-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]2CCCN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC5(CC4)CC(N4CCO[C@@H](C(C)(C)N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)C4)C5)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C62H84N12O5S/c1-39(2)56(60(77)73-23-9-11-50(73)59(76)65-40(3)43-13-15-44(16-14-43)57-41(4)64-38-80-57)53-31-55(68-79-53)70-24-19-42(20-25-70)34-69-26-21-62(22-27-69)32-47(33-62)71-28-29-78-54(37-71)61(5,6)74-45-17-18-46(74)36-72(35-45)51-30-49(66-67-58(51)63)48-10-7-8-12-52(48)75/h7-8,10,12-16,30-31,38-40,42,45-47,50,54,56,75H,9,11,17-29,32-37H2,1-6H3,(H2,63,67)(H,65,76)/t40-,45?,46?,50-,54+,56+/m0/s1
• InChIKey: WWSJKXAMUPKUBF-FPLNKMBTSA-N
• XLogP: 8.75
• TPSA: 185.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.50
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[3-[4-[[2-[(2R)-2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-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)-1-[(2R)-2-[3-[4-[[2-[(2R)-2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-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 168903820) is (2S)-1-[(2R)-2-[3-[4-[[2-[(2R)-2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-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)-1-[(2R)-2-[3-[4-[[2-[(2R)-2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-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)-1-[(2R)-2-[3-[4-[[2-[(2R)-2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-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]2CCCN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC5(CC4)CC(N4CCO[C@@H](C(C)(C)N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)C4)C5)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S)-1-[(2R)-2-[3-[4-[[2-[(2R)-2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-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 WWSJKXAMUPKUBF-FPLNKMBTSA-N. The full InChI is InChI=1S/C62H84N12O5S/c1-39(2)56(60(77)73-23-9-11-50(73)59(76)65-40(3)43-13-15-44(16-14-43)57-41(4)64-38-80-57)53-31-55(68-79-53)70-24-19-42(20-25-70)34-69-26-21-62(22-27-69)32-47(33-62)71-28-29-78-54(37-71)61(5,6)74-45-17-18-46(74)36-72(35-45)51-30-49(66-67-58(51)63)48-10-7-8-12-52(48)75/h7-8,10,12-16,30-31,38-40,42,45-47,50,54,56,75H,9,11,17-29,32-37H2,1-6H3,(H2,63,67)(H,65,76)/t40-,45?,46?,50-,54+,56+/m0/s1.

What are the key properties of (2S)-1-[(2R)-2-[3-[4-[[2-[(2R)-2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-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)-1-[(2R)-2-[3-[4-[[2-[(2R)-2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-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 1109.50 g/mol, XLogP of 8.75, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-[3-[4-[[2-[(2R)-2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-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 168903820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).