[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]butyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate

C46H70N8O16 — CID 20741649

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]butyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate
SMILESCC(OC(=O)CN1C(=O)C(C)(C)NC(C)(C)C1=O)C(COC(=O)CN1C(=O)C(C)(C)NC(C)(C)C1=O)(COC(=O)CN1C(=O)C(C)(C)NC(C)(C)C1=O)COC(=O)CN1C(=O)C(C)(C)NC(C)(C)C1=O
InChIInChI=1S/C46H70N8O16/c1-25(70-29(58)21-54-36(65)44(14,15)50-45(16,17)37(54)66)46(22-67-26(55)18-51-30(59)38(2,3)47-39(4,5)31(51)60,23-68-27(56)19-52-32(61)40(6,7)48-41(8,9)33(52)62)24-69-28(57)20-53-34(63)42(10,11)49-43(12,13)35(53)64/h25,47-50H,18-24H2,1-17H3
InChIKeyJCAGTABNWSUBAU-UHFFFAOYSA-N
MW991.11 g/mol
LogP-1.40
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]butyl] 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]butyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate (PubChem CID 20741649) has the molecular formula C46H70N8O16 and a molecular weight of 991.11 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]butyl] 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]butyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate
PubChem CID20741649
Molecular FormulaC46H70N8O16
Molecular Weight991.11 g/mol
Exact Mass990.49
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]butyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate
SMILESCC(OC(=O)CN1C(=O)C(C)(C)NC(C)(C)C1=O)C(COC(=O)CN1C(=O)C(C)(C)NC(C)(C)C1=O)(COC(=O)CN1C(=O)C(C)(C)NC(C)(C)C1=O)COC(=O)CN1C(=O)C(C)(C)NC(C)(C)C1=O
InChIInChI=1S/C46H70N8O16/c1-25(70-29(58)21-54-36(65)44(14,15)50-45(16,17)37(54)66)46(22-67-26(55)18-51-30(59)38(2,3)47-39(4,5)31(51)60,23-68-27(56)19-52-32(61)40(6,7)48-41(8,9)33(52)62)24-69-28(57)20-53-34(63)42(10,11)49-43(12,13)35(53)64/h25,47-50H,18-24H2,1-17H3
InChIKeyJCAGTABNWSUBAU-UHFFFAOYSA-N
XLogP-1.40
TPSA302.84 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.11
LogP ≤ 5-1.40
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]butyl] 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]butyl] 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]butyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate (CID 20741649) 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]butyl] 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]butyl] 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]butyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate is CC(OC(=O)CN1C(=O)C(C)(C)NC(C)(C)C1=O)C(COC(=O)CN1C(=O)C(C)(C)NC(C)(C)C1=O)(COC(=O)CN1C(=O)C(C)(C)NC(C)(C)C1=O)COC(=O)CN1C(=O)C(C)(C)NC(C)(C)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]butyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate?
The InChIKey is JCAGTABNWSUBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H70N8O16/c1-25(70-29(58)21-54-36(65)44(14,15)50-45(16,17)37(54)66)46(22-67-26(55)18-51-30(59)38(2,3)47-39(4,5)31(51)60,23-68-27(56)19-52-32(61)40(6,7)48-41(8,9)33(52)62)24-69-28(57)20-53-34(63)42(10,11)49-43(12,13)35(53)64/h25,47-50H,18-24H2,1-17H3.
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]butyl] 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]butyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate has a molecular weight of 991.11 g/mol, XLogP of -1.40, 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]butyl] 2-(3,3,5,5-tetramethyl-2,6-dioxopiperazin-1-yl)acetate is sourced from PubChem (CID 20741649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).