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

C19H36N2O5 — CID 91718608

IUPACpentyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate
SMILESCCCCCOC(=O)C(CCCC)NC(=O)C(CCCC)NC(=O)OC
InChIInChI=1S/C19H36N2O5/c1-5-8-11-14-26-18(23)16(13-10-7-3)20-17(22)15(12-9-6-2)21-19(24)25-4/h15-16H,5-14H2,1-4H3,(H,20,22)(H,21,24)
InChIKeyXJFPQMYZJQJNQK-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.31
Rot. Bonds14

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

pentyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate (PubChem CID 91718608) has the molecular formula C19H36N2O5 and a molecular weight of 372.51 g/mol. Its IUPAC name is pentyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate.

Molecular Properties

Compound Namepentyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate
PubChem CID91718608
Molecular FormulaC19H36N2O5
Molecular Weight372.51 g/mol
Exact Mass372.26
IUPAC Namepentyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate
SMILESCCCCCOC(=O)C(CCCC)NC(=O)C(CCCC)NC(=O)OC
InChIInChI=1S/C19H36N2O5/c1-5-8-11-14-26-18(23)16(13-10-7-3)20-17(22)15(12-9-6-2)21-19(24)25-4/h15-16H,5-14H2,1-4H3,(H,20,22)(H,21,24)
InChIKeyXJFPQMYZJQJNQK-UHFFFAOYSA-N
XLogP3.31
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.31
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 pentyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate?
The IUPAC name of pentyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate (CID 91718608) is pentyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate.
What is the SMILES notation for pentyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate?
The canonical SMILES for pentyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate is CCCCCOC(=O)C(CCCC)NC(=O)C(CCCC)NC(=O)OC.
What is the InChIKey of pentyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate?
The InChIKey is XJFPQMYZJQJNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O5/c1-5-8-11-14-26-18(23)16(13-10-7-3)20-17(22)15(12-9-6-2)21-19(24)25-4/h15-16H,5-14H2,1-4H3,(H,20,22)(H,21,24).
What are the key properties of pentyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate?
pentyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate has a molecular weight of 372.51 g/mol, XLogP of 3.31, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate is sourced from PubChem (CID 91718608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).