[1-[4-(dimethylcarbamoyl)phenoxy]-3-[3,4,6-tris[2-acetyloxy-3-[4-(dimethylcarbamoyl)phenoxy]propyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propan-2-yl] acetate

C60H74N8O18 — CID 166896987

IUPAC[1-[4-(dimethylcarbamoyl)phenoxy]-3-[3,4,6-tris[2-acetyloxy-3-[4-(dimethylcarbamoyl)phenoxy]propyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propan-2-yl] acetate
SMILESCC(=O)OC(COc1ccc(C(=O)N(C)C)cc1)CN1C(=O)N(CC(COc2ccc(C(=O)N(C)C)cc2)OC(C)=O)C2C1N(CC(COc1ccc(C(=O)N(C)C)cc1)OC(C)=O)C(=O)N2CC(COc1ccc(C(=O)N(C)C)cc1)OC(C)=O
InChIInChI=1S/C60H74N8O18/c1-37(69)83-49(33-79-45-21-13-41(14-22-45)55(73)61(5)6)29-65-53-54(67(59(65)77)31-51(85-39(3)71)35-81-47-25-17-43(18-26-47)57(75)63(9)10)68(32-52(86-40(4)72)36-82-48-27-19-44(20-28-48)58(76)64(11)12)60(78)66(53)30-50(84-38(2)70)34-80-46-23-15-42(16-24-46)56(74)62(7)8/h13-28,49-54H,29-36H2,1-12H3
InChIKeyWPSNWOGJBMPTEQ-UHFFFAOYSA-N
MW1195.29 g/mol
LogP3.96
Rot. Bonds28

About [1-[4-(dimethylcarbamoyl)phenoxy]-3-[3,4,6-tris[2-acetyloxy-3-[4-(dimethylcarbamoyl)phenoxy]propyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propan-2-yl] acetate

[1-[4-(dimethylcarbamoyl)phenoxy]-3-[3,4,6-tris[2-acetyloxy-3-[4-(dimethylcarbamoyl)phenoxy]propyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propan-2-yl] acetate (PubChem CID 166896987) has the molecular formula C60H74N8O18 and a molecular weight of 1195.29 g/mol. Its IUPAC name is [1-[4-(dimethylcarbamoyl)phenoxy]-3-[3,4,6-tris[2-acetyloxy-3-[4-(dimethylcarbamoyl)phenoxy]propyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propan-2-yl] acetate.

Molecular Properties

Compound Name[1-[4-(dimethylcarbamoyl)phenoxy]-3-[3,4,6-tris[2-acetyloxy-3-[4-(dimethylcarbamoyl)phenoxy]propyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propan-2-yl] acetate
PubChem CID166896987
Molecular FormulaC60H74N8O18
Molecular Weight1195.29 g/mol
Exact Mass1194.51
IUPAC Name[1-[4-(dimethylcarbamoyl)phenoxy]-3-[3,4,6-tris[2-acetyloxy-3-[4-(dimethylcarbamoyl)phenoxy]propyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propan-2-yl] acetate
SMILESCC(=O)OC(COc1ccc(C(=O)N(C)C)cc1)CN1C(=O)N(CC(COc2ccc(C(=O)N(C)C)cc2)OC(C)=O)C2C1N(CC(COc1ccc(C(=O)N(C)C)cc1)OC(C)=O)C(=O)N2CC(COc1ccc(C(=O)N(C)C)cc1)OC(C)=O
InChIInChI=1S/C60H74N8O18/c1-37(69)83-49(33-79-45-21-13-41(14-22-45)55(73)61(5)6)29-65-53-54(67(59(65)77)31-51(85-39(3)71)35-81-47-25-17-43(18-26-47)57(75)63(9)10)68(32-52(86-40(4)72)36-82-48-27-19-44(20-28-48)58(76)64(11)12)60(78)66(53)30-50(84-38(2)70)34-80-46-23-15-42(16-24-46)56(74)62(7)8/h13-28,49-54H,29-36H2,1-12H3
InChIKeyWPSNWOGJBMPTEQ-UHFFFAOYSA-N
XLogP3.96
TPSA270.46 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.29
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [1-[4-(dimethylcarbamoyl)phenoxy]-3-[3,4,6-tris[2-acetyloxy-3-[4-(dimethylcarbamoyl)phenoxy]propyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylcarbamoyl)phenoxy]-3-[3,4,6-tris[2-acetyloxy-3-[4-(dimethylcarbamoyl)phenoxy]propyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propan-2-yl] acetate?
The IUPAC name of [1-[4-(dimethylcarbamoyl)phenoxy]-3-[3,4,6-tris[2-acetyloxy-3-[4-(dimethylcarbamoyl)phenoxy]propyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propan-2-yl] acetate (CID 166896987) is [1-[4-(dimethylcarbamoyl)phenoxy]-3-[3,4,6-tris[2-acetyloxy-3-[4-(dimethylcarbamoyl)phenoxy]propyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propan-2-yl] acetate.
What is the SMILES notation for [1-[4-(dimethylcarbamoyl)phenoxy]-3-[3,4,6-tris[2-acetyloxy-3-[4-(dimethylcarbamoyl)phenoxy]propyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propan-2-yl] acetate?
The canonical SMILES for [1-[4-(dimethylcarbamoyl)phenoxy]-3-[3,4,6-tris[2-acetyloxy-3-[4-(dimethylcarbamoyl)phenoxy]propyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propan-2-yl] acetate is CC(=O)OC(COc1ccc(C(=O)N(C)C)cc1)CN1C(=O)N(CC(COc2ccc(C(=O)N(C)C)cc2)OC(C)=O)C2C1N(CC(COc1ccc(C(=O)N(C)C)cc1)OC(C)=O)C(=O)N2CC(COc1ccc(C(=O)N(C)C)cc1)OC(C)=O.
What is the InChIKey of [1-[4-(dimethylcarbamoyl)phenoxy]-3-[3,4,6-tris[2-acetyloxy-3-[4-(dimethylcarbamoyl)phenoxy]propyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propan-2-yl] acetate?
The InChIKey is WPSNWOGJBMPTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H74N8O18/c1-37(69)83-49(33-79-45-21-13-41(14-22-45)55(73)61(5)6)29-65-53-54(67(59(65)77)31-51(85-39(3)71)35-81-47-25-17-43(18-26-47)57(75)63(9)10)68(32-52(86-40(4)72)36-82-48-27-19-44(20-28-48)58(76)64(11)12)60(78)66(53)30-50(84-38(2)70)34-80-46-23-15-42(16-24-46)56(74)62(7)8/h13-28,49-54H,29-36H2,1-12H3.
What are the key properties of [1-[4-(dimethylcarbamoyl)phenoxy]-3-[3,4,6-tris[2-acetyloxy-3-[4-(dimethylcarbamoyl)phenoxy]propyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propan-2-yl] acetate?
[1-[4-(dimethylcarbamoyl)phenoxy]-3-[3,4,6-tris[2-acetyloxy-3-[4-(dimethylcarbamoyl)phenoxy]propyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propan-2-yl] acetate has a molecular weight of 1195.29 g/mol, XLogP of 3.96, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylcarbamoyl)phenoxy]-3-[3,4,6-tris[2-acetyloxy-3-[4-(dimethylcarbamoyl)phenoxy]propyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propan-2-yl] acetate is sourced from PubChem (CID 166896987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).