methyl 6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoate

C21H32N2O5 — CID 14234239

IUPACmethyl 6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O5/c1-27-20(25)14-8-4-9-15-22-19(24)13-7-3-10-16-23-21(26)28-17-18-11-5-2-6-12-18/h2,5-6,11-12H,3-4,7-10,13-17H2,1H3,(H,22,24)(H,23,26)
InChIKeyLBPIUWSSHRKAJU-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.32
Rot. Bonds14

About methyl 6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoate

methyl 6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoate (PubChem CID 14234239) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl 6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoate
PubChem CID14234239
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namemethyl 6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O5/c1-27-20(25)14-8-4-9-15-22-19(24)13-7-3-10-16-23-21(26)28-17-18-11-5-2-6-12-18/h2,5-6,11-12H,3-4,7-10,13-17H2,1H3,(H,22,24)(H,23,26)
InChIKeyLBPIUWSSHRKAJU-UHFFFAOYSA-N
XLogP3.32
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoate?
The IUPAC name of methyl 6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoate (CID 14234239) is methyl 6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoate.
What is the SMILES notation for methyl 6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoate?
The canonical SMILES for methyl 6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoate is COC(=O)CCCCCNC(=O)CCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of methyl 6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoate?
The InChIKey is LBPIUWSSHRKAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-27-20(25)14-8-4-9-15-22-19(24)13-7-3-10-16-23-21(26)28-17-18-11-5-2-6-12-18/h2,5-6,11-12H,3-4,7-10,13-17H2,1H3,(H,22,24)(H,23,26).
What are the key properties of methyl 6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoate?
methyl 6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoate has a molecular weight of 392.50 g/mol, XLogP of 3.32, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[6-(phenylmethoxycarbonylamino)hexanoylamino]hexanoate is sourced from PubChem (CID 14234239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).