[3-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate

C45H68N8O16 — CID 20741650

IUPAC[3-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate
SMILESCC1(C)NC(C)(C)C(=O)N(CC(=O)OCC(COC(=O)CN2C(=O)C(C)(C)NC(C)(C)C2=O)(COC(=O)CN2C(=O)C(C)(C)NC(C)(C)C2=O)COC(=O)CN2C(=O)C(C)(C)NC(C)(C)C2=O)C1=O
InChIInChI=1S/C45H68N8O16/c1-37(2)29(58)50(30(59)38(3,4)46-37)17-25(54)66-21-45(22-67-26(55)18-51-31(60)39(5,6)47-40(7,8)32(51)61,23-68-27(56)19-52-33(62)41(9,10)48-42(11,12)34(52)63)24-69-28(57)20-53-35(64)43(13,14)49-44(15,16)36(53)65/h46-49H,17-24H2,1-16H3
InChIKeyKYDHQDNGPWJCFD-UHFFFAOYSA-N
MW977.08 g/mol
LogP-1.79
Rot. Bonds16

About [3-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate

[3-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate (PubChem CID 20741650) has the molecular formula C45H68N8O16 and a molecular weight of 977.08 g/mol. Its IUPAC name is [3-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate.

Molecular Properties

Compound Name[3-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate
PubChem CID20741650
Molecular FormulaC45H68N8O16
Molecular Weight977.08 g/mol
Exact Mass976.48
IUPAC Name[3-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate
SMILESCC1(C)NC(C)(C)C(=O)N(CC(=O)OCC(COC(=O)CN2C(=O)C(C)(C)NC(C)(C)C2=O)(COC(=O)CN2C(=O)C(C)(C)NC(C)(C)C2=O)COC(=O)CN2C(=O)C(C)(C)NC(C)(C)C2=O)C1=O
InChIInChI=1S/C45H68N8O16/c1-37(2)29(58)50(30(59)38(3,4)46-37)17-25(54)66-21-45(22-67-26(55)18-51-31(60)39(5,6)47-40(7,8)32(51)61,23-68-27(56)19-52-33(62)41(9,10)48-42(11,12)34(52)63)24-69-28(57)20-53-35(64)43(13,14)49-44(15,16)36(53)65/h46-49H,17-24H2,1-16H3
InChIKeyKYDHQDNGPWJCFD-UHFFFAOYSA-N
XLogP-1.79
TPSA302.84 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.08
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [3-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate?
The IUPAC name of [3-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate (CID 20741650) is [3-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate.
What is the SMILES notation for [3-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate?
The canonical SMILES for [3-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate is CC1(C)NC(C)(C)C(=O)N(CC(=O)OCC(COC(=O)CN2C(=O)C(C)(C)NC(C)(C)C2=O)(COC(=O)CN2C(=O)C(C)(C)NC(C)(C)C2=O)COC(=O)CN2C(=O)C(C)(C)NC(C)(C)C2=O)C1=O.
What is the InChIKey of [3-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate?
The InChIKey is KYDHQDNGPWJCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68N8O16/c1-37(2)29(58)50(30(59)38(3,4)46-37)17-25(54)66-21-45(22-67-26(55)18-51-31(60)39(5,6)47-40(7,8)32(51)61,23-68-27(56)19-52-33(62)41(9,10)48-42(11,12)34(52)63)24-69-28(57)20-53-35(64)43(13,14)49-44(15,16)36(53)65/h46-49H,17-24H2,1-16H3.
What are the key properties of [3-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate?
[3-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate has a molecular weight of 977.08 g/mol, XLogP of -1.79, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate is sourced from PubChem (CID 20741650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).