hexyl 2-[2-(methoxycarbonylamino)pentanoylamino]pentanoate

C18H34N2O5 — CID 91714331

IUPAChexyl 2-[2-(methoxycarbonylamino)pentanoylamino]pentanoate
SMILESCCCCCCOC(=O)C(CCC)NC(=O)C(CCC)NC(=O)OC
InChIInChI=1S/C18H34N2O5/c1-5-8-9-10-13-25-17(22)15(12-7-3)19-16(21)14(11-6-2)20-18(23)24-4/h14-15H,5-13H2,1-4H3,(H,19,21)(H,20,23)
InChIKeyLLCYHIKWUDHJHK-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.92
Rot. Bonds13

About hexyl 2-[2-(methoxycarbonylamino)pentanoylamino]pentanoate

hexyl 2-[2-(methoxycarbonylamino)pentanoylamino]pentanoate (PubChem CID 91714331) has the molecular formula C18H34N2O5 and a molecular weight of 358.48 g/mol. Its IUPAC name is hexyl 2-[2-(methoxycarbonylamino)pentanoylamino]pentanoate.

Molecular Properties

Compound Namehexyl 2-[2-(methoxycarbonylamino)pentanoylamino]pentanoate
PubChem CID91714331
Molecular FormulaC18H34N2O5
Molecular Weight358.48 g/mol
Exact Mass358.25
IUPAC Namehexyl 2-[2-(methoxycarbonylamino)pentanoylamino]pentanoate
SMILESCCCCCCOC(=O)C(CCC)NC(=O)C(CCC)NC(=O)OC
InChIInChI=1S/C18H34N2O5/c1-5-8-9-10-13-25-17(22)15(12-7-3)19-16(21)14(11-6-2)20-18(23)24-4/h14-15H,5-13H2,1-4H3,(H,19,21)(H,20,23)
InChIKeyLLCYHIKWUDHJHK-UHFFFAOYSA-N
XLogP2.92
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 hexyl 2-[2-(methoxycarbonylamino)pentanoylamino]pentanoate?
The IUPAC name of hexyl 2-[2-(methoxycarbonylamino)pentanoylamino]pentanoate (CID 91714331) is hexyl 2-[2-(methoxycarbonylamino)pentanoylamino]pentanoate.
What is the SMILES notation for hexyl 2-[2-(methoxycarbonylamino)pentanoylamino]pentanoate?
The canonical SMILES for hexyl 2-[2-(methoxycarbonylamino)pentanoylamino]pentanoate is CCCCCCOC(=O)C(CCC)NC(=O)C(CCC)NC(=O)OC.
What is the InChIKey of hexyl 2-[2-(methoxycarbonylamino)pentanoylamino]pentanoate?
The InChIKey is LLCYHIKWUDHJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O5/c1-5-8-9-10-13-25-17(22)15(12-7-3)19-16(21)14(11-6-2)20-18(23)24-4/h14-15H,5-13H2,1-4H3,(H,19,21)(H,20,23).
What are the key properties of hexyl 2-[2-(methoxycarbonylamino)pentanoylamino]pentanoate?
hexyl 2-[2-(methoxycarbonylamino)pentanoylamino]pentanoate has a molecular weight of 358.48 g/mol, XLogP of 2.92, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[2-(methoxycarbonylamino)pentanoylamino]pentanoate is sourced from PubChem (CID 91714331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).