N-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide

C43H55ClN2O4S2 — CID 75628677

IUPACN-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCSSCCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C43H55ClN2O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)45-32-34-51-52-35-33-46-42(49)43(2,3)50-39-30-26-37(27-31-39)41(48)36-24-28-38(44)29-25-36/h5-6,8-9,11-12,14-15,17-18,20-21,24-31H,4,7,10,13,16,19,22-23,32-35H2,1-3H3,(H,45,47)(H,46,49)
InChIKeyLJMWAMIYVIUZNF-UHFFFAOYSA-N
MW763.51 g/mol
LogP10.82
Rot. Bonds26

About N-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide

N-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 75628677) has the molecular formula C43H55ClN2O4S2 and a molecular weight of 763.51 g/mol. Its IUPAC name is N-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound NameN-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID75628677
Molecular FormulaC43H55ClN2O4S2
Molecular Weight763.51 g/mol
Exact Mass762.33
IUPAC NameN-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCSSCCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C43H55ClN2O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)45-32-34-51-52-35-33-46-42(49)43(2,3)50-39-30-26-37(27-31-39)41(48)36-24-28-38(44)29-25-36/h5-6,8-9,11-12,14-15,17-18,20-21,24-31H,4,7,10,13,16,19,22-23,32-35H2,1-3H3,(H,45,47)(H,46,49)
InChIKeyLJMWAMIYVIUZNF-UHFFFAOYSA-N
XLogP10.82
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.51
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of N-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 75628677) is N-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for N-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for N-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCSSCCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is LJMWAMIYVIUZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55ClN2O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)45-32-34-51-52-35-33-46-42(49)43(2,3)50-39-30-26-37(27-31-39)41(48)36-24-28-38(44)29-25-36/h5-6,8-9,11-12,14-15,17-18,20-21,24-31H,4,7,10,13,16,19,22-23,32-35H2,1-3H3,(H,45,47)(H,46,49).
What are the key properties of N-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
N-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 763.51 g/mol, XLogP of 10.82, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 75628677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).