2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate

C42H75N3O10 — CID 176660853

IUPAC2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate
SMILESCCCCCCC(CCCC)COC(=O)OCCOC(=O)CCN(CCCn1ccnc1)CCC(=O)OCCOC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C42H75N3O10/c1-5-9-13-15-20-37(18-11-7-3)34-54-41(48)52-32-30-50-39(46)22-27-44(25-17-26-45-29-24-43-36-45)28-23-40(47)51-31-33-53-42(49)55-35-38(19-12-8-4)21-16-14-10-6-2/h24,29,36-38H,5-23,25-28,30-35H2,1-4H3
InChIKeyGRGNSDXQTLPLEW-UHFFFAOYSA-N
MW782.07 g/mol
LogP9.30
Rot. Bonds36

About 2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate

2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate (PubChem CID 176660853) has the molecular formula C42H75N3O10 and a molecular weight of 782.07 g/mol. Its IUPAC name is 2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate.

Molecular Properties

Compound Name2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate
PubChem CID176660853
Molecular FormulaC42H75N3O10
Molecular Weight782.07 g/mol
Exact Mass781.55
IUPAC Name2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate
SMILESCCCCCCC(CCCC)COC(=O)OCCOC(=O)CCN(CCCn1ccnc1)CCC(=O)OCCOC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C42H75N3O10/c1-5-9-13-15-20-37(18-11-7-3)34-54-41(48)52-32-30-50-39(46)22-27-44(25-17-26-45-29-24-43-36-45)28-23-40(47)51-31-33-53-42(49)55-35-38(19-12-8-4)21-16-14-10-6-2/h24,29,36-38H,5-23,25-28,30-35H2,1-4H3
InChIKeyGRGNSDXQTLPLEW-UHFFFAOYSA-N
XLogP9.30
TPSA144.72 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds36
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.07
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate 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

ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate
CID 178033511
2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate
CID 171658814
6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate
CID 165381343
bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate
CID 165381374
7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 167712122
7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
CID 169079667
3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 176869635
2-ethylhexyl 3-imidazol-1-ylpropanoate
CID 58526064
CID 176660867
CID 176660867
3-[3-imidazol-1-ylpropyl(pentyl)amino]propanoic acid
CID 82328294
3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate
CID 174194077
heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate
CID 176870457

Frequently Asked Questions

What is the IUPAC name of 2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate?
The IUPAC name of 2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate (CID 176660853) is 2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate.
What is the SMILES notation for 2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate?
The canonical SMILES for 2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate is CCCCCCC(CCCC)COC(=O)OCCOC(=O)CCN(CCCn1ccnc1)CCC(=O)OCCOC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of 2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate?
The InChIKey is GRGNSDXQTLPLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H75N3O10/c1-5-9-13-15-20-37(18-11-7-3)34-54-41(48)52-32-30-50-39(46)22-27-44(25-17-26-45-29-24-43-36-45)28-23-40(47)51-31-33-53-42(49)55-35-38(19-12-8-4)21-16-14-10-6-2/h24,29,36-38H,5-23,25-28,30-35H2,1-4H3.
What are the key properties of 2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate?
2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate has a molecular weight of 782.07 g/mol, XLogP of 9.30, 36 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate is sourced from PubChem (CID 176660853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).