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

C20H38N2O5 — CID 91718916

IUPAChexyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate
SMILESCCCCCCOC(=O)C(CCCC)NC(=O)C(CCCC)NC(=O)OC
InChIInChI=1S/C20H38N2O5/c1-5-8-11-12-15-27-19(24)17(14-10-7-3)21-18(23)16(13-9-6-2)22-20(25)26-4/h16-17H,5-15H2,1-4H3,(H,21,23)(H,22,25)
InChIKeyQOVHNMDURKGVFC-UHFFFAOYSA-N
MW386.53 g/mol
LogP3.70
Rot. Bonds15

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

hexyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate (PubChem CID 91718916) has the molecular formula C20H38N2O5 and a molecular weight of 386.53 g/mol. Its IUPAC name is hexyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate.

Molecular Properties

Compound Namehexyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate
PubChem CID91718916
Molecular FormulaC20H38N2O5
Molecular Weight386.53 g/mol
Exact Mass386.28
IUPAC Namehexyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate
SMILESCCCCCCOC(=O)C(CCCC)NC(=O)C(CCCC)NC(=O)OC
InChIInChI=1S/C20H38N2O5/c1-5-8-11-12-15-27-19(24)17(14-10-7-3)21-18(23)16(13-9-6-2)22-20(25)26-4/h16-17H,5-15H2,1-4H3,(H,21,23)(H,22,25)
InChIKeyQOVHNMDURKGVFC-UHFFFAOYSA-N
XLogP3.70
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 53.70
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)hexanoylamino]hexanoate?
The IUPAC name of hexyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate (CID 91718916) is hexyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate.
What is the SMILES notation for hexyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate?
The canonical SMILES for hexyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate is CCCCCCOC(=O)C(CCCC)NC(=O)C(CCCC)NC(=O)OC.
What is the InChIKey of hexyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate?
The InChIKey is QOVHNMDURKGVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O5/c1-5-8-11-12-15-27-19(24)17(14-10-7-3)21-18(23)16(13-9-6-2)22-20(25)26-4/h16-17H,5-15H2,1-4H3,(H,21,23)(H,22,25).
What are the key properties of hexyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate?
hexyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate has a molecular weight of 386.53 g/mol, XLogP of 3.70, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate is sourced from PubChem (CID 91718916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).