[2-(4-tert-butyliminopentanoyloxy)-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate

C26H47N3O6 — CID 144806578

IUPAC[2-(4-tert-butyliminopentanoyloxy)-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate
SMILES[H]/N=C(\C)CCC(=O)OCC(COC(=O)CCC(C)(C)C(C)(C)N)OC(=O)CC/C(C)=N/C(C)(C)C
InChIInChI=1S/C26H47N3O6/c1-18(27)10-12-21(30)33-16-20(35-23(32)13-11-19(2)29-24(3,4)5)17-34-22(31)14-15-25(6,7)26(8,9)28/h20,27H,10-17,28H2,1-9H3/b27-18+,29-19+
InChIKeyOWMDRBRLXUFLRK-IMUYLQHBSA-N
MW497.68 g/mol
LogP4.39
Rot. Bonds15

About [2-(4-tert-butyliminopentanoyloxy)-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate

[2-(4-tert-butyliminopentanoyloxy)-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate (PubChem CID 144806578) has the molecular formula C26H47N3O6 and a molecular weight of 497.68 g/mol. Its IUPAC name is [2-(4-tert-butyliminopentanoyloxy)-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate.

Molecular Properties

Compound Name[2-(4-tert-butyliminopentanoyloxy)-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate
PubChem CID144806578
Molecular FormulaC26H47N3O6
Molecular Weight497.68 g/mol
Exact Mass497.35
IUPAC Name[2-(4-tert-butyliminopentanoyloxy)-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate
SMILES[H]/N=C(\C)CCC(=O)OCC(COC(=O)CCC(C)(C)C(C)(C)N)OC(=O)CC/C(C)=N/C(C)(C)C
InChIInChI=1S/C26H47N3O6/c1-18(27)10-12-21(30)33-16-20(35-23(32)13-11-19(2)29-24(3,4)5)17-34-22(31)14-15-25(6,7)26(8,9)28/h20,27H,10-17,28H2,1-9H3/b27-18+,29-19+
InChIKeyOWMDRBRLXUFLRK-IMUYLQHBSA-N
XLogP4.39
TPSA141.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-(4-tert-butyliminopentanoyloxy)-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[1-(4-Iminopentanoyloxy)propan-2-yloxy]propyl 5-amino-4,4,5-trimethylhexanoate
CID 144806586
1-[1-(4-Iminopentanoyloxy)propan-2-yloxy]propan-2-yl 5-amino-4,4,5-trimethylhexanoate
CID 144806598
2-[3-[2-(3-Iminobutylperoxy)ethoxy]propoxy]ethyl 5-amino-4,4,5-trimethylhexanoate
CID 144806601
[2-Hydroxy-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate
CID 144806564
3-(4-Iminopentanoyloxy)propyl 5-amino-4,4,5-trimethylhexanoate
CID 144806603

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butyliminopentanoyloxy)-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate?
The IUPAC name of [2-(4-tert-butyliminopentanoyloxy)-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate (CID 144806578) is [2-(4-tert-butyliminopentanoyloxy)-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate.
What is the SMILES notation for [2-(4-tert-butyliminopentanoyloxy)-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate?
The canonical SMILES for [2-(4-tert-butyliminopentanoyloxy)-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate is [H]/N=C(\C)CCC(=O)OCC(COC(=O)CCC(C)(C)C(C)(C)N)OC(=O)CC/C(C)=N/C(C)(C)C.
What is the InChIKey of [2-(4-tert-butyliminopentanoyloxy)-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate?
The InChIKey is OWMDRBRLXUFLRK-IMUYLQHBSA-N. The full InChI is InChI=1S/C26H47N3O6/c1-18(27)10-12-21(30)33-16-20(35-23(32)13-11-19(2)29-24(3,4)5)17-34-22(31)14-15-25(6,7)26(8,9)28/h20,27H,10-17,28H2,1-9H3/b27-18+,29-19+.
What are the key properties of [2-(4-tert-butyliminopentanoyloxy)-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate?
[2-(4-tert-butyliminopentanoyloxy)-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate has a molecular weight of 497.68 g/mol, XLogP of 4.39, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butyliminopentanoyloxy)-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate is sourced from PubChem (CID 144806578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).