2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate

C36H56N2O8 — CID 123176729

IUPAC2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCCOCCOCCOC(=O)CCC(=O)NCC12CC3CC(CC(C3)C1)C2)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H56N2O8/c39-31(37-23-35-17-25-11-26(18-35)13-27(12-25)19-35)1-3-33(41)45-9-7-43-5-6-44-8-10-46-34(42)4-2-32(40)38-24-36-20-28-14-29(21-36)16-30(15-28)22-36/h25-30H,1-24H2,(H,37,39)(H,38,40)
InChIKeyLRNBZORQIPCJCH-UHFFFAOYSA-N
MW644.85 g/mol
LogP4.33
Rot. Bonds19

About 2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate

2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate (PubChem CID 123176729) has the molecular formula C36H56N2O8 and a molecular weight of 644.85 g/mol. Its IUPAC name is 2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate.

Molecular Properties

Compound Name2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate
PubChem CID123176729
Molecular FormulaC36H56N2O8
Molecular Weight644.85 g/mol
Exact Mass644.40
IUPAC Name2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCCOCCOCCOC(=O)CCC(=O)NCC12CC3CC(CC(C3)C1)C2)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H56N2O8/c39-31(37-23-35-17-25-11-26(18-35)13-27(12-25)19-35)1-3-33(41)45-9-7-43-5-6-44-8-10-46-34(42)4-2-32(40)38-24-36-20-28-14-29(21-36)16-30(15-28)22-36/h25-30H,1-24H2,(H,37,39)(H,38,40)
InChIKeyLRNBZORQIPCJCH-UHFFFAOYSA-N
XLogP4.33
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.85
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate?
The IUPAC name of 2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate (CID 123176729) is 2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate.
What is the SMILES notation for 2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate?
The canonical SMILES for 2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate is O=C(CCC(=O)OCCOCCOCCOC(=O)CCC(=O)NCC12CC3CC(CC(C3)C1)C2)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate?
The InChIKey is LRNBZORQIPCJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N2O8/c39-31(37-23-35-17-25-11-26(18-35)13-27(12-25)19-35)1-3-33(41)45-9-7-43-5-6-44-8-10-46-34(42)4-2-32(40)38-24-36-20-28-14-29(21-36)16-30(15-28)22-36/h25-30H,1-24H2,(H,37,39)(H,38,40).
What are the key properties of 2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate?
2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate has a molecular weight of 644.85 g/mol, XLogP of 4.33, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate is sourced from PubChem (CID 123176729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).