S-[(E)-4-[(3S,16S)-2,5,14-trioxo-3-propan-2-yl-1,7,10-trioxa-4,13-diazacyclohexadec-16-yl]but-3-enyl] octanethioate

C26H44N2O7S — CID 118520229

IUPACS-[(E)-4-[(3S,16S)-2,5,14-trioxo-3-propan-2-yl-1,7,10-trioxa-4,13-diazacyclohexadec-16-yl]but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCCOCCOCC(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C26H44N2O7S/c1-4-5-6-7-8-12-24(31)36-17-10-9-11-21-18-22(29)27-13-14-33-15-16-34-19-23(30)28-25(20(2)3)26(32)35-21/h9,11,20-21,25H,4-8,10,12-19H2,1-3H3,(H,27,29)(H,28,30)/b11-9+/t21-,25+/m1/s1
InChIKeyXOWCDFPDYHQTMG-WYTIYTFZSA-N
MW528.71 g/mol
LogP3.16
Rot. Bonds11

About S-[(E)-4-[(3S,16S)-2,5,14-trioxo-3-propan-2-yl-1,7,10-trioxa-4,13-diazacyclohexadec-16-yl]but-3-enyl] octanethioate

S-[(E)-4-[(3S,16S)-2,5,14-trioxo-3-propan-2-yl-1,7,10-trioxa-4,13-diazacyclohexadec-16-yl]but-3-enyl] octanethioate (PubChem CID 118520229) has the molecular formula C26H44N2O7S and a molecular weight of 528.71 g/mol. Its IUPAC name is S-[(E)-4-[(3S,16S)-2,5,14-trioxo-3-propan-2-yl-1,7,10-trioxa-4,13-diazacyclohexadec-16-yl]but-3-enyl] octanethioate.

Molecular Properties

Compound NameS-[(E)-4-[(3S,16S)-2,5,14-trioxo-3-propan-2-yl-1,7,10-trioxa-4,13-diazacyclohexadec-16-yl]but-3-enyl] octanethioate
PubChem CID118520229
Molecular FormulaC26H44N2O7S
Molecular Weight528.71 g/mol
Exact Mass528.29
IUPAC NameS-[(E)-4-[(3S,16S)-2,5,14-trioxo-3-propan-2-yl-1,7,10-trioxa-4,13-diazacyclohexadec-16-yl]but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCCOCCOCC(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C26H44N2O7S/c1-4-5-6-7-8-12-24(31)36-17-10-9-11-21-18-22(29)27-13-14-33-15-16-34-19-23(30)28-25(20(2)3)26(32)35-21/h9,11,20-21,25H,4-8,10,12-19H2,1-3H3,(H,27,29)(H,28,30)/b11-9+/t21-,25+/m1/s1
InChIKeyXOWCDFPDYHQTMG-WYTIYTFZSA-N
XLogP3.16
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.71
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-[(E)-4-[(3S,16S)-2,5,14-trioxo-3-propan-2-yl-1,7,10-trioxa-4,13-diazacyclohexadec-16-yl]but-3-enyl] octanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(3S,16S)-2,5,14-trioxo-3-propan-2-yl-1,7,10-trioxa-4,13-diazacyclohexadec-16-yl]but-3-enyl] octanethioate?
The IUPAC name of S-[(E)-4-[(3S,16S)-2,5,14-trioxo-3-propan-2-yl-1,7,10-trioxa-4,13-diazacyclohexadec-16-yl]but-3-enyl] octanethioate (CID 118520229) is S-[(E)-4-[(3S,16S)-2,5,14-trioxo-3-propan-2-yl-1,7,10-trioxa-4,13-diazacyclohexadec-16-yl]but-3-enyl] octanethioate.
What is the SMILES notation for S-[(E)-4-[(3S,16S)-2,5,14-trioxo-3-propan-2-yl-1,7,10-trioxa-4,13-diazacyclohexadec-16-yl]but-3-enyl] octanethioate?
The canonical SMILES for S-[(E)-4-[(3S,16S)-2,5,14-trioxo-3-propan-2-yl-1,7,10-trioxa-4,13-diazacyclohexadec-16-yl]but-3-enyl] octanethioate is CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCCOCCOCC(=O)N[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of S-[(E)-4-[(3S,16S)-2,5,14-trioxo-3-propan-2-yl-1,7,10-trioxa-4,13-diazacyclohexadec-16-yl]but-3-enyl] octanethioate?
The InChIKey is XOWCDFPDYHQTMG-WYTIYTFZSA-N. The full InChI is InChI=1S/C26H44N2O7S/c1-4-5-6-7-8-12-24(31)36-17-10-9-11-21-18-22(29)27-13-14-33-15-16-34-19-23(30)28-25(20(2)3)26(32)35-21/h9,11,20-21,25H,4-8,10,12-19H2,1-3H3,(H,27,29)(H,28,30)/b11-9+/t21-,25+/m1/s1.
What are the key properties of S-[(E)-4-[(3S,16S)-2,5,14-trioxo-3-propan-2-yl-1,7,10-trioxa-4,13-diazacyclohexadec-16-yl]but-3-enyl] octanethioate?
S-[(E)-4-[(3S,16S)-2,5,14-trioxo-3-propan-2-yl-1,7,10-trioxa-4,13-diazacyclohexadec-16-yl]but-3-enyl] octanethioate has a molecular weight of 528.71 g/mol, XLogP of 3.16, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-[(3S,16S)-2,5,14-trioxo-3-propan-2-yl-1,7,10-trioxa-4,13-diazacyclohexadec-16-yl]but-3-enyl] octanethioate is sourced from PubChem (CID 118520229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).