4-methylpentyl 2-[2-(ethoxycarbonylamino)hexanoylamino]hexanoate

C21H40N2O5 — CID 91722992

IUPAC4-methylpentyl 2-[2-(ethoxycarbonylamino)hexanoylamino]hexanoate
SMILESCCCCC(NC(=O)OCC)C(=O)NC(CCCC)C(=O)OCCCC(C)C
InChIInChI=1S/C21H40N2O5/c1-6-9-13-17(23-21(26)27-8-3)19(24)22-18(14-10-7-2)20(25)28-15-11-12-16(4)5/h16-18H,6-15H2,1-5H3,(H,22,24)(H,23,26)
InChIKeyIMQPAAFCOXTGSL-UHFFFAOYSA-N
MW400.56 g/mol
LogP3.95
Rot. Bonds15

About 4-methylpentyl 2-[2-(ethoxycarbonylamino)hexanoylamino]hexanoate

4-methylpentyl 2-[2-(ethoxycarbonylamino)hexanoylamino]hexanoate (PubChem CID 91722992) has the molecular formula C21H40N2O5 and a molecular weight of 400.56 g/mol. Its IUPAC name is 4-methylpentyl 2-[2-(ethoxycarbonylamino)hexanoylamino]hexanoate.

Molecular Properties

Compound Name4-methylpentyl 2-[2-(ethoxycarbonylamino)hexanoylamino]hexanoate
PubChem CID91722992
Molecular FormulaC21H40N2O5
Molecular Weight400.56 g/mol
Exact Mass400.29
IUPAC Name4-methylpentyl 2-[2-(ethoxycarbonylamino)hexanoylamino]hexanoate
SMILESCCCCC(NC(=O)OCC)C(=O)NC(CCCC)C(=O)OCCCC(C)C
InChIInChI=1S/C21H40N2O5/c1-6-9-13-17(23-21(26)27-8-3)19(24)22-18(14-10-7-2)20(25)28-15-11-12-16(4)5/h16-18H,6-15H2,1-5H3,(H,22,24)(H,23,26)
InChIKeyIMQPAAFCOXTGSL-UHFFFAOYSA-N
XLogP3.95
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methylpentyl 2-[2-(ethoxycarbonylamino)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

Related Compounds

4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate
CID 91729869
hexadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723079
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089
4-methylpentyl 2-[2-(2-methoxyethoxycarbonylamino)pentanoylamino]pentanoate
CID 91726640
propyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate
CID 91718605
tetradecyl 2-(ethoxycarbonylamino)pentanoate
CID 91718836
propyl 2-(2-methylpropoxycarbonylamino)hexanoate
CID 91729852
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
ethyl 2-(methoxycarbonylamino)hexanoate
CID 91718664
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-[2-(ethoxycarbonylamino)hexanoylamino]hexanoate?
The IUPAC name of 4-methylpentyl 2-[2-(ethoxycarbonylamino)hexanoylamino]hexanoate (CID 91722992) is 4-methylpentyl 2-[2-(ethoxycarbonylamino)hexanoylamino]hexanoate.
What is the SMILES notation for 4-methylpentyl 2-[2-(ethoxycarbonylamino)hexanoylamino]hexanoate?
The canonical SMILES for 4-methylpentyl 2-[2-(ethoxycarbonylamino)hexanoylamino]hexanoate is CCCCC(NC(=O)OCC)C(=O)NC(CCCC)C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-[2-(ethoxycarbonylamino)hexanoylamino]hexanoate?
The InChIKey is IMQPAAFCOXTGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O5/c1-6-9-13-17(23-21(26)27-8-3)19(24)22-18(14-10-7-2)20(25)28-15-11-12-16(4)5/h16-18H,6-15H2,1-5H3,(H,22,24)(H,23,26).
What are the key properties of 4-methylpentyl 2-[2-(ethoxycarbonylamino)hexanoylamino]hexanoate?
4-methylpentyl 2-[2-(ethoxycarbonylamino)hexanoylamino]hexanoate has a molecular weight of 400.56 g/mol, XLogP of 3.95, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[2-(ethoxycarbonylamino)hexanoylamino]hexanoate is sourced from PubChem (CID 91722992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).