methyl 2-[[2-[[2-[4-[1-[4-[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]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate

C56H65F2N13O12S2 — CID 178154087

About methyl 2-[[2-[[2-[4-[1-[4-[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]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[2-[4-[1-[4-[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]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate (PubChem CID 178154087) has the molecular formula C56H65F2N13O12S2 and a molecular weight of 1214.34 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[4-[1-[4-[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]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[2-[4-[1-[4-[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]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate
• PubChem CID: 178154087
• Molecular Formula: C56H65F2N13O12S2
• Molecular Weight: 1214.34 g/mol
• Exact Mass: 1213.43
• IUPAC Name: methyl 2-[[2-[[2-[4-[1-[4-[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]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CCOCCOCCOCCNC(=O)CCC(=O)n4ncc5cc(F)c(-c6cccc7c6c(C)nn7CC(=O)NCC(=O)NCC(=O)OC)cc54)CC3)sc2-c2ccnc(N)n2)c1F
• InChI: InChI=1S/C56H65F2N13O12S2/c1-4-27-85(78,79)68-41-9-5-8-38(52(41)58)53-54(42-13-17-61-56(59)65-42)84-55(66-53)35-14-19-69(20-15-35)48(75)16-21-81-23-25-83-26-24-82-22-18-60-45(72)11-12-49(76)71-44-29-39(40(57)28-36(44)30-64-71)37-7-6-10-43-51(37)34(2)67-70(43)33-47(74)62-31-46(73)63-32-50(77)80-3/h5-10,13,17,28-30,35,68H,4,11-12,14-16,18-27,31-33H2,1-3H3,(H,60,72)(H,62,74)(H,63,73)(H2,59,61,65)
• InChIKey: WUMRUFBUYKAAIF-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 325.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1214.34
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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-[4-[1-[4-[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]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[2-[4-[1-[4-[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]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate (CID 178154087) is methyl 2-[[2-[[2-[4-[1-[4-[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]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[2-[4-[1-[4-[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]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[2-[4-[1-[4-[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]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CCOCCOCCOCCNC(=O)CCC(=O)n4ncc5cc(F)c(-c6cccc7c6c(C)nn7CC(=O)NCC(=O)NCC(=O)OC)cc54)CC3)sc2-c2ccnc(N)n2)c1F.

What is the InChIKey of methyl 2-[[2-[[2-[4-[1-[4-[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]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The InChIKey is WUMRUFBUYKAAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H65F2N13O12S2/c1-4-27-85(78,79)68-41-9-5-8-38(52(41)58)53-54(42-13-17-61-56(59)65-42)84-55(66-53)35-14-19-69(20-15-35)48(75)16-21-81-23-25-83-26-24-82-22-18-60-45(72)11-12-49(76)71-44-29-39(40(57)28-36(44)30-64-71)37-7-6-10-43-51(37)34(2)67-70(43)33-47(74)62-31-46(73)63-32-50(77)80-3/h5-10,13,17,28-30,35,68H,4,11-12,14-16,18-27,31-33H2,1-3H3,(H,60,72)(H,62,74)(H,63,73)(H2,59,61,65).

What are the key properties of methyl 2-[[2-[[2-[4-[1-[4-[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]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?

methyl 2-[[2-[[2-[4-[1-[4-[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]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate has a molecular weight of 1214.34 g/mol, XLogP of 4.74, 29 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-[4-[1-[4-[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]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 178154087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).