[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate

C48H77N3O12 — CID 122488914

IUPAC[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate
SMILESCC1CC1CCC(=O)OCC(COCC(COC(=O)CCN1CC1C)(COC(=O)CCN1CC1C)CC(=O)CCN1CC1C)(COC(=O)CCC1CC1C)OC(=O)CCC1CC1C
InChIInChI=1S/C48H77N3O12/c1-32-19-38(32)7-10-42(53)61-30-48(63-46(57)12-9-40-21-34(40)3,31-62-43(54)11-8-39-20-33(39)2)29-58-26-47(22-41(52)13-16-49-23-35(49)4,27-59-44(55)14-17-50-24-36(50)5)28-60-45(56)15-18-51-25-37(51)6/h32-40H,7-31H2,1-6H3
InChIKeyBMZLMYDGGDFJBF-UHFFFAOYSA-N
MW888.15 g/mol
LogP4.99
Rot. Bonds33

About [2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate

[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate (PubChem CID 122488914) has the molecular formula C48H77N3O12 and a molecular weight of 888.15 g/mol. Its IUPAC name is [2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate.

Molecular Properties

Compound Name[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate
PubChem CID122488914
Molecular FormulaC48H77N3O12
Molecular Weight888.15 g/mol
Exact Mass887.55
IUPAC Name[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate
SMILESCC1CC1CCC(=O)OCC(COCC(COC(=O)CCN1CC1C)(COC(=O)CCN1CC1C)CC(=O)CCN1CC1C)(COC(=O)CCC1CC1C)OC(=O)CCC1CC1C
InChIInChI=1S/C48H77N3O12/c1-32-19-38(32)7-10-42(53)61-30-48(63-46(57)12-9-40-21-34(40)3,31-62-43(54)11-8-39-20-33(39)2)29-58-26-47(22-41(52)13-16-49-23-35(49)4,27-59-44(55)14-17-50-24-36(50)5)28-60-45(56)15-18-51-25-37(51)6/h32-40H,7-31H2,1-6H3
InChIKeyBMZLMYDGGDFJBF-UHFFFAOYSA-N
XLogP4.99
TPSA166.83 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.15
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate?
The IUPAC name of [2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate (CID 122488914) is [2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate.
What is the SMILES notation for [2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate?
The canonical SMILES for [2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate is CC1CC1CCC(=O)OCC(COCC(COC(=O)CCN1CC1C)(COC(=O)CCN1CC1C)CC(=O)CCN1CC1C)(COC(=O)CCC1CC1C)OC(=O)CCC1CC1C.
What is the InChIKey of [2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate?
The InChIKey is BMZLMYDGGDFJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H77N3O12/c1-32-19-38(32)7-10-42(53)61-30-48(63-46(57)12-9-40-21-34(40)3,31-62-43(54)11-8-39-20-33(39)2)29-58-26-47(22-41(52)13-16-49-23-35(49)4,27-59-44(55)14-17-50-24-36(50)5)28-60-45(56)15-18-51-25-37(51)6/h32-40H,7-31H2,1-6H3.
What are the key properties of [2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate?
[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate has a molecular weight of 888.15 g/mol, XLogP of 4.99, 33 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate is sourced from PubChem (CID 122488914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).