S-[(E)-4-[(7S,10S)-3-(naphthalen-1-ylmethyl)-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

C40H52N4O5S — CID 118520227

IUPACS-[(E)-4-[(7S,10S)-3-(naphthalen-1-ylmethyl)-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(Cc2cccc3ccccc23)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C40H52N4O5S/c1-4-5-6-7-8-22-38(47)50-23-12-11-20-34-24-36(45)41-25-32-18-14-19-33(42-32)27-44(28-37(46)43-39(29(2)3)40(48)49-34)26-31-17-13-16-30-15-9-10-21-35(30)31/h9-11,13-21,29,34,39H,4-8,12,22-28H2,1-3H3,(H,41,45)(H,43,46)/b20-11+/t34-,39+/m1/s1
InChIKeyJQKYJLDBZWFIMV-KWBLQBRUSA-N
MW700.95 g/mol
LogP6.88
Rot. Bonds13

About S-[(E)-4-[(7S,10S)-3-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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 118520227) has the molecular formula C40H52N4O5S and a molecular weight of 700.95 g/mol. Its IUPAC name is S-[(E)-4-[(7S,10S)-3-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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 CID118520227
Molecular FormulaC40H52N4O5S
Molecular Weight700.95 g/mol
Exact Mass700.37
IUPAC NameS-[(E)-4-[(7S,10S)-3-(naphthalen-1-ylmethyl)-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(Cc2cccc3ccccc23)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C40H52N4O5S/c1-4-5-6-7-8-22-38(47)50-23-12-11-20-34-24-36(45)41-25-32-18-14-19-33(42-32)27-44(28-37(46)43-39(29(2)3)40(48)49-34)26-31-17-13-16-30-15-9-10-21-35(30)31/h9-11,13-21,29,34,39H,4-8,12,22-28H2,1-3H3,(H,41,45)(H,43,46)/b20-11+/t34-,39+/m1/s1
InChIKeyJQKYJLDBZWFIMV-KWBLQBRUSA-N
XLogP6.88
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.95
LogP ≤ 56.88
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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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 118520227) is S-[(E)-4-[(7S,10S)-3-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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(Cc2cccc3ccccc23)CC(=O)N[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of S-[(E)-4-[(7S,10S)-3-(naphthalen-1-ylmethyl)-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 JQKYJLDBZWFIMV-KWBLQBRUSA-N. The full InChI is InChI=1S/C40H52N4O5S/c1-4-5-6-7-8-22-38(47)50-23-12-11-20-34-24-36(45)41-25-32-18-14-19-33(42-32)27-44(28-37(46)43-39(29(2)3)40(48)49-34)26-31-17-13-16-30-15-9-10-21-35(30)31/h9-11,13-21,29,34,39H,4-8,12,22-28H2,1-3H3,(H,41,45)(H,43,46)/b20-11+/t34-,39+/m1/s1.
What are the key properties of S-[(E)-4-[(7S,10S)-3-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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 700.95 g/mol, XLogP of 6.88, 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-(naphthalen-1-ylmethyl)-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 118520227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).