S-[(E)-4-[(7S,10S)-3-[(4-methoxyphenyl)methyl]-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

C37H52N4O6S — CID 118520226

IUPACS-[(E)-4-[(7S,10S)-3-[(4-methoxyphenyl)methyl]-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(Cc2ccc(OC)cc2)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C37H52N4O6S/c1-5-6-7-8-9-16-35(44)48-21-11-10-15-32-22-33(42)38-23-29-13-12-14-30(39-29)25-41(24-28-17-19-31(46-4)20-18-28)26-34(43)40-36(27(2)3)37(45)47-32/h10,12-15,17-20,27,32,36H,5-9,11,16,21-26H2,1-4H3,(H,38,42)(H,40,43)/b15-10+/t32-,36+/m1/s1
InChIKeyNLGAIFKQPUGGBN-CCXBDLSUSA-N
MW680.91 g/mol
LogP5.73
Rot. Bonds14

About S-[(E)-4-[(7S,10S)-3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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 118520226) has the molecular formula C37H52N4O6S and a molecular weight of 680.91 g/mol. Its IUPAC name is S-[(E)-4-[(7S,10S)-3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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 CID118520226
Molecular FormulaC37H52N4O6S
Molecular Weight680.91 g/mol
Exact Mass680.36
IUPAC NameS-[(E)-4-[(7S,10S)-3-[(4-methoxyphenyl)methyl]-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(Cc2ccc(OC)cc2)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C37H52N4O6S/c1-5-6-7-8-9-16-35(44)48-21-11-10-15-32-22-33(42)38-23-29-13-12-14-30(39-29)25-41(24-28-17-19-31(46-4)20-18-28)26-34(43)40-36(27(2)3)37(45)47-32/h10,12-15,17-20,27,32,36H,5-9,11,16,21-26H2,1-4H3,(H,38,42)(H,40,43)/b15-10+/t32-,36+/m1/s1
InChIKeyNLGAIFKQPUGGBN-CCXBDLSUSA-N
XLogP5.73
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.91
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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 118520226) is S-[(E)-4-[(7S,10S)-3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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(Cc2ccc(OC)cc2)CC(=O)N[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of S-[(E)-4-[(7S,10S)-3-[(4-methoxyphenyl)methyl]-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 NLGAIFKQPUGGBN-CCXBDLSUSA-N. The full InChI is InChI=1S/C37H52N4O6S/c1-5-6-7-8-9-16-35(44)48-21-11-10-15-32-22-33(42)38-23-29-13-12-14-30(39-29)25-41(24-28-17-19-31(46-4)20-18-28)26-34(43)40-36(27(2)3)37(45)47-32/h10,12-15,17-20,27,32,36H,5-9,11,16,21-26H2,1-4H3,(H,38,42)(H,40,43)/b15-10+/t32-,36+/m1/s1.
What are the key properties of S-[(E)-4-[(7S,10S)-3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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 680.91 g/mol, XLogP of 5.73, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-[(7S,10S)-3-[(4-methoxyphenyl)methyl]-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 118520226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).