butyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate

C18H34N2O5 — CID 91718607

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

About butyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate

butyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate (PubChem CID 91718607) has the molecular formula C18H34N2O5 and a molecular weight of 358.48 g/mol. Its IUPAC name is butyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate.

Molecular Properties

Compound Namebutyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate
PubChem CID91718607
Molecular FormulaC18H34N2O5
Molecular Weight358.48 g/mol
Exact Mass358.25
IUPAC Namebutyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate
SMILESCCCCOC(=O)C(CCCC)NC(=O)C(CCCC)NC(=O)OC
InChIInChI=1S/C18H34N2O5/c1-5-8-11-14(20-18(23)24-4)16(21)19-15(12-9-6-2)17(22)25-13-10-7-3/h14-15H,5-13H2,1-4H3,(H,19,21)(H,20,23)
InChIKeyOAIMGYKATICRAS-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 butyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate?
The IUPAC name of butyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate (CID 91718607) is butyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate.
What is the SMILES notation for butyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate?
The canonical SMILES for butyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate is CCCCOC(=O)C(CCCC)NC(=O)C(CCCC)NC(=O)OC.
What is the InChIKey of butyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate?
The InChIKey is OAIMGYKATICRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O5/c1-5-8-11-14(20-18(23)24-4)16(21)19-15(12-9-6-2)17(22)25-13-10-7-3/h14-15H,5-13H2,1-4H3,(H,19,21)(H,20,23).
What are the key properties of butyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate?
butyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate 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 butyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate is sourced from PubChem (CID 91718607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).