2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate

C41H80N2O5 — CID 176872667

IUPAC2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)CCC(C)N
InChIInChI=1S/C41H80N2O5/c1-6-10-14-18-20-24-28-37(26-22-16-12-8-3)40(45)47-34-32-43(39(44)31-30-36(5)42)33-35-48-41(46)38(27-23-17-13-9-4)29-25-21-19-15-11-7-2/h36-38H,6-35,42H2,1-5H3
InChIKeyHXHAINYYROYAKO-UHFFFAOYSA-N
MW681.10 g/mol
LogP10.70
Rot. Bonds35

About 2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate

2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate (PubChem CID 176872667) has the molecular formula C41H80N2O5 and a molecular weight of 681.10 g/mol. Its IUPAC name is 2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate.

Molecular Properties

Compound Name2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
PubChem CID176872667
Molecular FormulaC41H80N2O5
Molecular Weight681.10 g/mol
Exact Mass680.61
IUPAC Name2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)CCC(C)N
InChIInChI=1S/C41H80N2O5/c1-6-10-14-18-20-24-28-37(26-22-16-12-8-3)40(45)47-34-32-43(39(44)31-30-36(5)42)33-35-48-41(46)38(27-23-17-13-9-4)29-25-21-19-15-11-7-2/h36-38H,6-35,42H2,1-5H3
InChIKeyHXHAINYYROYAKO-UHFFFAOYSA-N
XLogP10.70
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.10
LogP ≤ 510.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
CID 176950417
2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
CID 176872446
2-[(2-aminoacetyl)-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate
CID 176872526
2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
CID 176872776
2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate
CID 176950423
2-[2-aminopropanoyl-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate;methanethiol
CID 176950492
2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176872494
[3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium
CID 176872454
2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176950544
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301

Frequently Asked Questions

What is the IUPAC name of 2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate?
The IUPAC name of 2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate (CID 176872667) is 2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate.
What is the SMILES notation for 2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate?
The canonical SMILES for 2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)CCC(C)N.
What is the InChIKey of 2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate?
The InChIKey is HXHAINYYROYAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80N2O5/c1-6-10-14-18-20-24-28-37(26-22-16-12-8-3)40(45)47-34-32-43(39(44)31-30-36(5)42)33-35-48-41(46)38(27-23-17-13-9-4)29-25-21-19-15-11-7-2/h36-38H,6-35,42H2,1-5H3.
What are the key properties of 2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate?
2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate has a molecular weight of 681.10 g/mol, XLogP of 10.70, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate is sourced from PubChem (CID 176872667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).