methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-propan-2-ylindazol-1-yl]acetyl]amino]acetyl]amino]acetate

C58H72FN13O11 — CID 178154464

IUPACmethyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-propan-2-ylindazol-1-yl]acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CNC(=O)Cn1nc(C(C)C)c2c(-c3cc4c(cnn4C(=O)CCC(=O)NCCOCCOCCOCCC(=O)N4CCC(c5ccc(Nc6nc(N7CCCCC7)cnc6C(N)=O)cc5)CC4)cc3F)cccc21
InChIInChI=1S/C58H72FN13O11/c1-37(2)55-54-42(8-7-9-45(54)71(68-55)36-50(75)62-34-49(74)63-35-53(78)80-3)43-31-46-40(30-44(43)59)32-65-72(46)52(77)15-14-48(73)61-19-25-82-27-29-83-28-26-81-24-18-51(76)70-22-16-39(17-23-70)38-10-12-41(13-11-38)66-58-56(57(60)79)64-33-47(67-58)69-20-5-4-6-21-69/h7-13,30-33,37,39H,4-6,14-29,34-36H2,1-3H3,(H2,60,79)(H,61,73)(H,62,75)(H,63,74)(H,66,67)
InChIKeyQGTJWOILGMUQBH-UHFFFAOYSA-N
MW1146.29 g/mol
LogP4.73
Rot. Bonds28

About methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-propan-2-ylindazol-1-yl]acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-propan-2-ylindazol-1-yl]acetyl]amino]acetyl]amino]acetate (PubChem CID 178154464) has the molecular formula C58H72FN13O11 and a molecular weight of 1146.29 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-propan-2-ylindazol-1-yl]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-propan-2-ylindazol-1-yl]acetyl]amino]acetyl]amino]acetate
PubChem CID178154464
Molecular FormulaC58H72FN13O11
Molecular Weight1146.29 g/mol
Exact Mass1145.55
IUPAC Namemethyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-propan-2-ylindazol-1-yl]acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CNC(=O)Cn1nc(C(C)C)c2c(-c3cc4c(cnn4C(=O)CCC(=O)NCCOCCOCCOCCC(=O)N4CCC(c5ccc(Nc6nc(N7CCCCC7)cnc6C(N)=O)cc5)CC4)cc3F)cccc21
InChIInChI=1S/C58H72FN13O11/c1-37(2)55-54-42(8-7-9-45(54)71(68-55)36-50(75)62-34-49(74)63-35-53(78)80-3)43-31-46-40(30-44(43)59)32-65-72(46)52(77)15-14-48(73)61-19-25-82-27-29-83-28-26-81-24-18-51(76)70-22-16-39(17-23-70)38-10-12-41(13-11-38)66-58-56(57(60)79)64-33-47(67-58)69-20-5-4-6-21-69/h7-13,30-33,37,39H,4-6,14-29,34-36H2,1-3H3,(H2,60,79)(H,61,73)(H,62,75)(H,63,74)(H,66,67)
InChIKeyQGTJWOILGMUQBH-UHFFFAOYSA-N
XLogP4.73
TPSA298.45 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.29
LogP ≤ 54.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-propan-2-ylindazol-1-yl]acetyl]amino]acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-propan-2-ylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-propan-2-ylindazol-1-yl]acetyl]amino]acetyl]amino]acetate (CID 178154464) is methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-propan-2-ylindazol-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-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-propan-2-ylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-propan-2-ylindazol-1-yl]acetyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)CNC(=O)Cn1nc(C(C)C)c2c(-c3cc4c(cnn4C(=O)CCC(=O)NCCOCCOCCOCCC(=O)N4CCC(c5ccc(Nc6nc(N7CCCCC7)cnc6C(N)=O)cc5)CC4)cc3F)cccc21.
What is the InChIKey of methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-propan-2-ylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?
The InChIKey is QGTJWOILGMUQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72FN13O11/c1-37(2)55-54-42(8-7-9-45(54)71(68-55)36-50(75)62-34-49(74)63-35-53(78)80-3)43-31-46-40(30-44(43)59)32-65-72(46)52(77)15-14-48(73)61-19-25-82-27-29-83-28-26-81-24-18-51(76)70-22-16-39(17-23-70)38-10-12-41(13-11-38)66-58-56(57(60)79)64-33-47(67-58)69-20-5-4-6-21-69/h7-13,30-33,37,39H,4-6,14-29,34-36H2,1-3H3,(H2,60,79)(H,61,73)(H,62,75)(H,63,74)(H,66,67).
What are the key properties of methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-propan-2-ylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?
methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-propan-2-ylindazol-1-yl]acetyl]amino]acetyl]amino]acetate has a molecular weight of 1146.29 g/mol, XLogP of 4.73, 28 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-propan-2-ylindazol-1-yl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 178154464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).