[3-[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetate

C49H76N8O16 — CID 20741648

About [3-[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetate

[3-[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetate (PubChem CID 20741648) has the molecular formula C49H76N8O16 and a molecular weight of 1033.19 g/mol. Its IUPAC name is [3-[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetate.

Molecular Properties

• Compound Name: [3-[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetate
• PubChem CID: 20741648
• Molecular Formula: C49H76N8O16
• Molecular Weight: 1033.19 g/mol
• Exact Mass: 1032.54
• IUPAC Name: [3-[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetate
• SMILES: CN1C(C)(C)C(=O)N(CC(=O)OCC(COC(=O)CN2C(=O)C(C)(C)N(C)C(C)(C)C2=O)(COC(=O)CN2C(=O)C(C)(C)N(C)C(C)(C)C2=O)COC(=O)CN2C(=O)C(C)(C)N(C)C(C)(C)C2=O)C(=O)C1(C)C
• InChI: InChI=1S/C49H76N8O16/c1-41(2)33(62)54(34(63)42(3,4)50(41)17)21-29(58)70-25-49(26-71-30(59)22-55-35(64)43(5,6)51(18)44(7,8)36(55)65,27-72-31(60)23-56-37(66)45(9,10)52(19)46(11,12)38(56)67)28-73-32(61)24-57-39(68)47(13,14)53(20)48(15,16)40(57)69/h21-28H2,1-20H3
• InChIKey: VKMXBFPHRDYGJC-UHFFFAOYSA-N
• XLogP: -0.42
• TPSA: 267.68 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.19
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetate?

The IUPAC name of [3-[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetate (CID 20741648) is [3-[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetate.

What is the SMILES notation for [3-[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetate?

The canonical SMILES for [3-[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetate is CN1C(C)(C)C(=O)N(CC(=O)OCC(COC(=O)CN2C(=O)C(C)(C)N(C)C(C)(C)C2=O)(COC(=O)CN2C(=O)C(C)(C)N(C)C(C)(C)C2=O)COC(=O)CN2C(=O)C(C)(C)N(C)C(C)(C)C2=O)C(=O)C1(C)C.

What is the InChIKey of [3-[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetate?

The InChIKey is VKMXBFPHRDYGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H76N8O16/c1-41(2)33(62)54(34(63)42(3,4)50(41)17)21-29(58)70-25-49(26-71-30(59)22-55-35(64)43(5,6)51(18)44(7,8)36(55)65,27-72-31(60)23-56-37(66)45(9,10)52(19)46(11,12)38(56)67)28-73-32(61)24-57-39(68)47(13,14)53(20)48(15,16)40(57)69/h21-28H2,1-20H3.

What are the key properties of [3-[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetate?

[3-[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetate has a molecular weight of 1033.19 g/mol, XLogP of -0.42, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetate is sourced from PubChem (CID 20741648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).