S-[(E)-4-[(7S,10S)-3-benzyl-5,8,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate

C36H50N4O5S — CID 118520224

IUPACS-[(E)-4-[(7S,10S)-3-benzyl-5,8,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)CN(Cc2ccccc2)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C36H50N4O5S/c1-4-5-6-7-11-20-34(43)46-21-13-12-19-31-22-32(41)37-23-29-17-14-18-30(38-29)25-40(24-28-15-9-8-10-16-28)26-33(42)39-35(27(2)3)36(44)45-31/h8-10,12,14-19,27,31,35H,4-7,11,13,20-26H2,1-3H3,(H,37,41)(H,39,42)/b19-12+/t31-,35+/m1/s1
InChIKeyGIBFYMMFVGWLOJ-GTUZVPJSSA-N
MW650.89 g/mol
LogP5.72
Rot. Bonds13

About S-[(E)-4-[(7S,10S)-3-benzyl-5,8,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate

S-[(E)-4-[(7S,10S)-3-benzyl-5,8,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate (PubChem CID 118520224) has the molecular formula C36H50N4O5S and a molecular weight of 650.89 g/mol. Its IUPAC name is S-[(E)-4-[(7S,10S)-3-benzyl-5,8,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate.

Molecular Properties

Compound NameS-[(E)-4-[(7S,10S)-3-benzyl-5,8,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate
PubChem CID118520224
Molecular FormulaC36H50N4O5S
Molecular Weight650.89 g/mol
Exact Mass650.35
IUPAC NameS-[(E)-4-[(7S,10S)-3-benzyl-5,8,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)CN(Cc2ccccc2)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C36H50N4O5S/c1-4-5-6-7-11-20-34(43)46-21-13-12-19-31-22-32(41)37-23-29-17-14-18-30(38-29)25-40(24-28-15-9-8-10-16-28)26-33(42)39-35(27(2)3)36(44)45-31/h8-10,12,14-19,27,31,35H,4-7,11,13,20-26H2,1-3H3,(H,37,41)(H,39,42)/b19-12+/t31-,35+/m1/s1
InChIKeyGIBFYMMFVGWLOJ-GTUZVPJSSA-N
XLogP5.72
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.89
LogP ≤ 55.72
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-[(7S,10S)-3-benzyl-5,8,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(7S,10S)-3-benzyl-5,8,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate?
The IUPAC name of S-[(E)-4-[(7S,10S)-3-benzyl-5,8,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate (CID 118520224) is S-[(E)-4-[(7S,10S)-3-benzyl-5,8,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate.
What is the SMILES notation for S-[(E)-4-[(7S,10S)-3-benzyl-5,8,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate?
The canonical SMILES for S-[(E)-4-[(7S,10S)-3-benzyl-5,8,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate is CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)CN(Cc2ccccc2)CC(=O)N[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of S-[(E)-4-[(7S,10S)-3-benzyl-5,8,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate?
The InChIKey is GIBFYMMFVGWLOJ-GTUZVPJSSA-N. The full InChI is InChI=1S/C36H50N4O5S/c1-4-5-6-7-11-20-34(43)46-21-13-12-19-31-22-32(41)37-23-29-17-14-18-30(38-29)25-40(24-28-15-9-8-10-16-28)26-33(42)39-35(27(2)3)36(44)45-31/h8-10,12,14-19,27,31,35H,4-7,11,13,20-26H2,1-3H3,(H,37,41)(H,39,42)/b19-12+/t31-,35+/m1/s1.
What are the key properties of S-[(E)-4-[(7S,10S)-3-benzyl-5,8,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate?
S-[(E)-4-[(7S,10S)-3-benzyl-5,8,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate has a molecular weight of 650.89 g/mol, XLogP of 5.72, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-[(7S,10S)-3-benzyl-5,8,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate is sourced from PubChem (CID 118520224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).