methyl 2-[[2-[[2-[3-[1-[4-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate

C64H80F2N14O9S2 — CID 178154065

About methyl 2-[[2-[[2-[3-[1-[4-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[2-[3-[1-[4-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (PubChem CID 178154065) has the molecular formula C64H80F2N14O9S2 and a molecular weight of 1291.56 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[3-[1-[4-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[2-[3-[1-[4-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
• PubChem CID: 178154065
• Molecular Formula: C64H80F2N14O9S2
• Molecular Weight: 1291.56 g/mol
• Exact Mass: 1290.56
• IUPAC Name: methyl 2-[[2-[[2-[3-[1-[4-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CCCCCCCCCCCNC(=O)CCC(=O)N4CCC(c5nn(CC(=O)NCC(=O)NCC(=O)OC)c6cccc(-c7cc8c(cnn8C)cc7F)c56)CC4)CC3)sc2-c2ccnc(N)n2)c1F
• InChI: InChI=1S/C64H80F2N14O9S2/c1-4-34-91(87,88)76-48-18-14-17-45(59(48)66)61-62(49-23-29-69-64(67)73-49)90-63(74-61)42-26-32-78(33-27-42)55(84)20-12-10-8-6-5-7-9-11-13-28-68-52(81)21-22-56(85)79-30-24-41(25-31-79)60-58-44(46-36-51-43(35-47(46)65)37-72-77(51)2)16-15-19-50(58)80(75-60)40-54(83)70-38-53(82)71-39-57(86)89-3/h14-19,23,29,35-37,41-42,76H,4-13,20-22,24-28,30-34,38-40H2,1-3H3,(H,68,81)(H,70,83)(H,71,82)(H2,67,69,73)
• InChIKey: FAYSCVIZXDAMJL-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 300.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.56
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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-[1-[4-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[2-[3-[1-[4-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (CID 178154065) is methyl 2-[[2-[[2-[3-[1-[4-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[2-[3-[1-[4-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[2-[3-[1-[4-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CCCCCCCCCCCNC(=O)CCC(=O)N4CCC(c5nn(CC(=O)NCC(=O)NCC(=O)OC)c6cccc(-c7cc8c(cnn8C)cc7F)c56)CC4)CC3)sc2-c2ccnc(N)n2)c1F.

What is the InChIKey of methyl 2-[[2-[[2-[3-[1-[4-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The InChIKey is FAYSCVIZXDAMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H80F2N14O9S2/c1-4-34-91(87,88)76-48-18-14-17-45(59(48)66)61-62(49-23-29-69-64(67)73-49)90-63(74-61)42-26-32-78(33-27-42)55(84)20-12-10-8-6-5-7-9-11-13-28-68-52(81)21-22-56(85)79-30-24-41(25-31-79)60-58-44(46-36-51-43(35-47(46)65)37-72-77(51)2)16-15-19-50(58)80(75-60)40-54(83)70-38-53(82)71-39-57(86)89-3/h14-19,23,29,35-37,41-42,76H,4-13,20-22,24-28,30-34,38-40H2,1-3H3,(H,68,81)(H,70,83)(H,71,82)(H2,67,69,73).

What are the key properties of methyl 2-[[2-[[2-[3-[1-[4-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

methyl 2-[[2-[[2-[3-[1-[4-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate has a molecular weight of 1291.56 g/mol, XLogP of 8.50, 30 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-[3-[1-[4-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 178154065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).