2-(dodecyldisulfanyl)ethyl 3-[[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]-[3-(2-methylimidazol-1-yl)propyl]amino]propanoate

C41H77N3O4S4 — CID 171038202

IUPAC2-(dodecyldisulfanyl)ethyl 3-[[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]-[3-(2-methylimidazol-1-yl)propyl]amino]propanoate
SMILESCCCCCCCCCCCCSSCCOC(=O)CCN(CCCn1ccnc1C)CCC(=O)OCCSSCCCCCCCCCCCC
InChIInChI=1S/C41H77N3O4S4/c1-4-6-8-10-12-14-16-18-20-22-35-49-51-37-33-47-40(45)25-30-43(28-24-29-44-32-27-42-39(44)3)31-26-41(46)48-34-38-52-50-36-23-21-19-17-15-13-11-9-7-5-2/h27,32H,4-26,28-31,33-38H2,1-3H3
InChIKeyRNUDNMKQWDJFAS-UHFFFAOYSA-N
MW804.35 g/mol
LogP12.35
Rot. Bonds40

About 2-(dodecyldisulfanyl)ethyl 3-[[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]-[3-(2-methylimidazol-1-yl)propyl]amino]propanoate

2-(dodecyldisulfanyl)ethyl 3-[[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]-[3-(2-methylimidazol-1-yl)propyl]amino]propanoate (PubChem CID 171038202) has the molecular formula C41H77N3O4S4 and a molecular weight of 804.35 g/mol. Its IUPAC name is 2-(dodecyldisulfanyl)ethyl 3-[[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]-[3-(2-methylimidazol-1-yl)propyl]amino]propanoate.

Molecular Properties

Compound Name2-(dodecyldisulfanyl)ethyl 3-[[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]-[3-(2-methylimidazol-1-yl)propyl]amino]propanoate
PubChem CID171038202
Molecular FormulaC41H77N3O4S4
Molecular Weight804.35 g/mol
Exact Mass803.48
IUPAC Name2-(dodecyldisulfanyl)ethyl 3-[[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]-[3-(2-methylimidazol-1-yl)propyl]amino]propanoate
SMILESCCCCCCCCCCCCSSCCOC(=O)CCN(CCCn1ccnc1C)CCC(=O)OCCSSCCCCCCCCCCCC
InChIInChI=1S/C41H77N3O4S4/c1-4-6-8-10-12-14-16-18-20-22-35-49-51-37-33-47-40(45)25-30-43(28-24-29-44-32-27-42-39(44)3)31-26-41(46)48-34-38-52-50-36-23-21-19-17-15-13-11-9-7-5-2/h27,32H,4-26,28-31,33-38H2,1-3H3
InChIKeyRNUDNMKQWDJFAS-UHFFFAOYSA-N
XLogP12.35
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.35
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-(octyldisulfanyl)ethyl 3-[3-[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-(3-hydroxypropyl)amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 174253102
2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 169182869
8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate
CID 170085593
6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate
CID 170076409
7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate
CID 176869625
2-(octyldisulfanyl)ethyl 3-[2-[2-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 164608509
ethyl 4-(2-methylimidazol-1-yl)butanoate
CID 3066545
2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 169182870
bis(1-decyl-2-methylimidazole);dihydrochloride
CID 173324377
2-methyl-1-octylimidazole;hydrate
CID 174602652
7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate
CID 170077527
2-[6-[(7-carboxy-7-hexylpentadecyl)-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl]-2-hexyldecanoic acid;6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-hexyldecanoate
CID 175937878

Frequently Asked Questions

What is the IUPAC name of 2-(dodecyldisulfanyl)ethyl 3-[[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]-[3-(2-methylimidazol-1-yl)propyl]amino]propanoate?
The IUPAC name of 2-(dodecyldisulfanyl)ethyl 3-[[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]-[3-(2-methylimidazol-1-yl)propyl]amino]propanoate (CID 171038202) is 2-(dodecyldisulfanyl)ethyl 3-[[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]-[3-(2-methylimidazol-1-yl)propyl]amino]propanoate.
What is the SMILES notation for 2-(dodecyldisulfanyl)ethyl 3-[[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]-[3-(2-methylimidazol-1-yl)propyl]amino]propanoate?
The canonical SMILES for 2-(dodecyldisulfanyl)ethyl 3-[[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]-[3-(2-methylimidazol-1-yl)propyl]amino]propanoate is CCCCCCCCCCCCSSCCOC(=O)CCN(CCCn1ccnc1C)CCC(=O)OCCSSCCCCCCCCCCCC.
What is the InChIKey of 2-(dodecyldisulfanyl)ethyl 3-[[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]-[3-(2-methylimidazol-1-yl)propyl]amino]propanoate?
The InChIKey is RNUDNMKQWDJFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H77N3O4S4/c1-4-6-8-10-12-14-16-18-20-22-35-49-51-37-33-47-40(45)25-30-43(28-24-29-44-32-27-42-39(44)3)31-26-41(46)48-34-38-52-50-36-23-21-19-17-15-13-11-9-7-5-2/h27,32H,4-26,28-31,33-38H2,1-3H3.
What are the key properties of 2-(dodecyldisulfanyl)ethyl 3-[[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]-[3-(2-methylimidazol-1-yl)propyl]amino]propanoate?
2-(dodecyldisulfanyl)ethyl 3-[[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]-[3-(2-methylimidazol-1-yl)propyl]amino]propanoate has a molecular weight of 804.35 g/mol, XLogP of 12.35, 40 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecyldisulfanyl)ethyl 3-[[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]-[3-(2-methylimidazol-1-yl)propyl]amino]propanoate is sourced from PubChem (CID 171038202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).