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

C37H49F3N4O5S — CID 118520225

IUPACS-[(E)-4-[(7S,10S)-5,8,12-trioxo-7-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-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(C(F)(F)F)cc2)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C37H49F3N4O5S/c1-4-5-6-7-8-15-34(47)50-20-10-9-14-31-21-32(45)41-22-29-12-11-13-30(42-29)24-44(23-27-16-18-28(19-17-27)37(38,39)40)25-33(46)43-35(26(2)3)36(48)49-31/h9,11-14,16-19,26,31,35H,4-8,10,15,20-25H2,1-3H3,(H,41,45)(H,43,46)/b14-9+/t31-,35+/m1/s1
InChIKeyPBJYMYMZWZNGKV-WQUZSJQVSA-N
MW718.88 g/mol
LogP6.74
Rot. Bonds13

About S-[(E)-4-[(7S,10S)-5,8,12-trioxo-7-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-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)-5,8,12-trioxo-7-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-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 118520225) has the molecular formula C37H49F3N4O5S and a molecular weight of 718.88 g/mol. Its IUPAC name is S-[(E)-4-[(7S,10S)-5,8,12-trioxo-7-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-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)-5,8,12-trioxo-7-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate
PubChem CID118520225
Molecular FormulaC37H49F3N4O5S
Molecular Weight718.88 g/mol
Exact Mass718.34
IUPAC NameS-[(E)-4-[(7S,10S)-5,8,12-trioxo-7-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-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(C(F)(F)F)cc2)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C37H49F3N4O5S/c1-4-5-6-7-8-15-34(47)50-20-10-9-14-31-21-32(45)41-22-29-12-11-13-30(42-29)24-44(23-27-16-18-28(19-17-27)37(38,39)40)25-33(46)43-35(26(2)3)36(48)49-31/h9,11-14,16-19,26,31,35H,4-8,10,15,20-25H2,1-3H3,(H,41,45)(H,43,46)/b14-9+/t31-,35+/m1/s1
InChIKeyPBJYMYMZWZNGKV-WQUZSJQVSA-N
XLogP6.74
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.88
LogP ≤ 56.74
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)-5,8,12-trioxo-7-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-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)-5,8,12-trioxo-7-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-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)-5,8,12-trioxo-7-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate (CID 118520225) is S-[(E)-4-[(7S,10S)-5,8,12-trioxo-7-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-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)-5,8,12-trioxo-7-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-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)-5,8,12-trioxo-7-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-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(C(F)(F)F)cc2)CC(=O)N[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of S-[(E)-4-[(7S,10S)-5,8,12-trioxo-7-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-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 PBJYMYMZWZNGKV-WQUZSJQVSA-N. The full InChI is InChI=1S/C37H49F3N4O5S/c1-4-5-6-7-8-15-34(47)50-20-10-9-14-31-21-32(45)41-22-29-12-11-13-30(42-29)24-44(23-27-16-18-28(19-17-27)37(38,39)40)25-33(46)43-35(26(2)3)36(48)49-31/h9,11-14,16-19,26,31,35H,4-8,10,15,20-25H2,1-3H3,(H,41,45)(H,43,46)/b14-9+/t31-,35+/m1/s1.
What are the key properties of S-[(E)-4-[(7S,10S)-5,8,12-trioxo-7-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-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)-5,8,12-trioxo-7-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-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 718.88 g/mol, XLogP of 6.74, 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)-5,8,12-trioxo-7-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-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 118520225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).