methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate

C73H96F2N14O17S2 — CID 178153984

About methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate

methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate (PubChem CID 178153984) has the molecular formula C73H96F2N14O17S2 and a molecular weight of 1543.78 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate
• PubChem CID: 178153984
• Molecular Formula: C73H96F2N14O17S2
• Molecular Weight: 1543.78 g/mol
• Exact Mass: 1542.65
• IUPAC Name: methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N4CC5(CC(c6nn(CC(=O)N(C)CC(=O)NCC(=O)OC)c7cccc(-c8cc9c(cnn9C)cc8F)c67)C5)C4)CC3)sc2-c2ccnc(N)n2)c1F
• InChI: InChI=1S/C73H96F2N14O17S2/c1-5-38-108(96,97)84-56-10-6-9-53(67(56)75)69-70(57-14-18-78-72(76)81-57)107-71(82-69)49-15-20-87(21-16-49)63(93)17-22-99-24-26-101-28-30-103-32-34-105-36-37-106-35-33-104-31-29-102-27-25-100-23-19-77-60(90)12-13-62(92)88-47-73(48-88)41-51(42-73)68-66-52(54-40-59-50(39-55(54)74)43-80-86(59)3)8-7-11-58(66)89(83-68)46-64(94)85(2)45-61(91)79-44-65(95)98-4/h6-11,14,18,39-40,43,49,51,84H,5,12-13,15-17,19-38,41-42,44-48H2,1-4H3,(H,77,90)(H,79,91)(H2,76,78,81)
• InChIKey: RDOSFJNZPUHYME-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 365.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 45
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1543.78
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate (CID 178153984) is methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N4CC5(CC(c6nn(CC(=O)N(C)CC(=O)NCC(=O)OC)c7cccc(-c8cc9c(cnn9C)cc8F)c67)C5)C4)CC3)sc2-c2ccnc(N)n2)c1F.

What is the InChIKey of methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate?

The InChIKey is RDOSFJNZPUHYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H96F2N14O17S2/c1-5-38-108(96,97)84-56-10-6-9-53(67(56)75)69-70(57-14-18-78-72(76)81-57)107-71(82-69)49-15-20-87(21-16-49)63(93)17-22-99-24-26-101-28-30-103-32-34-105-36-37-106-35-33-104-31-29-102-27-25-100-23-19-77-60(90)12-13-62(92)88-47-73(48-88)41-51(42-73)68-66-52(54-40-59-50(39-55(54)74)43-80-86(59)3)8-7-11-58(66)89(83-68)46-64(94)85(2)45-61(91)79-44-65(95)98-4/h6-11,14,18,39-40,43,49,51,84H,5,12-13,15-17,19-38,41-42,44-48H2,1-4H3,(H,77,90)(H,79,91)(H2,76,78,81).

What are the key properties of methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate?

methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate has a molecular weight of 1543.78 g/mol, XLogP of 5.46, 45 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate is sourced from PubChem (CID 178153984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).