S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate

C35H43FN4O6S — CID 73387273

IUPACS-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate
SMILESC/C=C1\NC(=O)c2ccc(F)c(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C35H43FN4O6S/c1-3-5-6-7-11-17-32(42)47-20-13-12-16-25-22-31(41)37-23-30-26(36)18-19-28(38-30)34(44)39-27(4-2)33(43)40-29(35(45)46-25)21-24-14-9-8-10-15-24/h4,8-10,12,14-16,18-19,25,29H,3,5-7,11,13,17,20-23H2,1-2H3,(H,37,41)(H,39,44)(H,40,43)/b16-12+,27-4-/t25-,29+/m1/s1
InChIKeyAONYPPTYDNLYTK-XGMFPJKDSA-N
MW666.82 g/mol
LogP5.08
Rot. Bonds12

About S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate

S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate (PubChem CID 73387273) has the molecular formula C35H43FN4O6S and a molecular weight of 666.82 g/mol. Its IUPAC name is S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate.

Molecular Properties

Compound NameS-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate
PubChem CID73387273
Molecular FormulaC35H43FN4O6S
Molecular Weight666.82 g/mol
Exact Mass666.29
IUPAC NameS-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate
SMILESC/C=C1\NC(=O)c2ccc(F)c(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C35H43FN4O6S/c1-3-5-6-7-11-17-32(42)47-20-13-12-16-25-22-31(41)37-23-30-26(36)18-19-28(38-30)34(44)39-27(4-2)33(43)40-29(35(45)46-25)21-24-14-9-8-10-15-24/h4,8-10,12,14-16,18-19,25,29H,3,5-7,11,13,17,20-23H2,1-2H3,(H,37,41)(H,39,44)(H,40,43)/b16-12+,27-4-/t25-,29+/m1/s1
InChIKeyAONYPPTYDNLYTK-XGMFPJKDSA-N
XLogP5.08
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 55.08
H-Bond Donors ≤ 53
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-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-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate?
The IUPAC name of S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate (CID 73387273) is S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate.
What is the SMILES notation for S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate?
The canonical SMILES for S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate is C/C=C1\NC(=O)c2ccc(F)c(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate?
The InChIKey is AONYPPTYDNLYTK-XGMFPJKDSA-N. The full InChI is InChI=1S/C35H43FN4O6S/c1-3-5-6-7-11-17-32(42)47-20-13-12-16-25-22-31(41)37-23-30-26(36)18-19-28(38-30)34(44)39-27(4-2)33(43)40-29(35(45)46-25)21-24-14-9-8-10-15-24/h4,8-10,12,14-16,18-19,25,29H,3,5-7,11,13,17,20-23H2,1-2H3,(H,37,41)(H,39,44)(H,40,43)/b16-12+,27-4-/t25-,29+/m1/s1.
What are the key properties of S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate?
S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate has a molecular weight of 666.82 g/mol, XLogP of 5.08, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate is sourced from PubChem (CID 73387273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).