[1-[1-[1-[1-[1-[2-[acetyl-(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate

C33H38BrN5O14 — CID 140945146

IUPAC[1-[1-[1-[1-[1-[2-[acetyl-(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate
SMILESCC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)N1CCN=C1N(C(C)=O)c1ccc2nccnc2c1Br
InChIInChI=1S/C33H38BrN5O14/c1-15(27(42)38-14-13-37-33(38)39(21(7)40)24-10-9-23-26(25(24)34)36-12-11-35-23)49-29(44)17(3)51-31(46)19(5)53-32(47)20(6)52-30(45)18(4)50-28(43)16(2)48-22(8)41/h9-12,15-20H,13-14H2,1-8H3
InChIKeyFUARRFPJDKJOPK-UHFFFAOYSA-N
MW808.59 g/mol
LogP1.55
Rot. Bonds13

About [1-[1-[1-[1-[1-[2-[acetyl-(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate

[1-[1-[1-[1-[1-[2-[acetyl-(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate (PubChem CID 140945146) has the molecular formula C33H38BrN5O14 and a molecular weight of 808.59 g/mol. Its IUPAC name is [1-[1-[1-[1-[1-[2-[acetyl-(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate.

Molecular Properties

Compound Name[1-[1-[1-[1-[1-[2-[acetyl-(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate
PubChem CID140945146
Molecular FormulaC33H38BrN5O14
Molecular Weight808.59 g/mol
Exact Mass807.16
IUPAC Name[1-[1-[1-[1-[1-[2-[acetyl-(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate
SMILESCC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)N1CCN=C1N(C(C)=O)c1ccc2nccnc2c1Br
InChIInChI=1S/C33H38BrN5O14/c1-15(27(42)38-14-13-37-33(38)39(21(7)40)24-10-9-23-26(25(24)34)36-12-11-35-23)49-29(44)17(3)51-31(46)19(5)53-32(47)20(6)52-30(45)18(4)50-28(43)16(2)48-22(8)41/h9-12,15-20H,13-14H2,1-8H3
InChIKeyFUARRFPJDKJOPK-UHFFFAOYSA-N
XLogP1.55
TPSA236.56 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.59
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [1-[1-[1-[1-[1-[2-[acetyl-(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[1-[1-[1-[2-[acetyl-(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate?
The IUPAC name of [1-[1-[1-[1-[1-[2-[acetyl-(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate (CID 140945146) is [1-[1-[1-[1-[1-[2-[acetyl-(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate.
What is the SMILES notation for [1-[1-[1-[1-[1-[2-[acetyl-(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate?
The canonical SMILES for [1-[1-[1-[1-[1-[2-[acetyl-(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate is CC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)N1CCN=C1N(C(C)=O)c1ccc2nccnc2c1Br.
What is the InChIKey of [1-[1-[1-[1-[1-[2-[acetyl-(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate?
The InChIKey is FUARRFPJDKJOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BrN5O14/c1-15(27(42)38-14-13-37-33(38)39(21(7)40)24-10-9-23-26(25(24)34)36-12-11-35-23)49-29(44)17(3)51-31(46)19(5)53-32(47)20(6)52-30(45)18(4)50-28(43)16(2)48-22(8)41/h9-12,15-20H,13-14H2,1-8H3.
What are the key properties of [1-[1-[1-[1-[1-[2-[acetyl-(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate?
[1-[1-[1-[1-[1-[2-[acetyl-(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate has a molecular weight of 808.59 g/mol, XLogP of 1.55, 13 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[1-[1-[1-[2-[acetyl-(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate is sourced from PubChem (CID 140945146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).