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

C30H41FN4O6S — CID 73387259

IUPACS-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] heptanethioate
SMILESC/C=C1\NC(=O)c2ccc(F)c(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C30H41FN4O6S/c1-5-7-8-9-13-26(37)42-16-11-10-12-20-17-25(36)32-18-24-21(31)14-15-23(33-24)29(39)34-22(6-2)28(38)35-27(19(3)4)30(40)41-20/h6,10,12,14-15,19-20,27H,5,7-9,11,13,16-18H2,1-4H3,(H,32,36)(H,34,39)(H,35,38)/b12-10+,22-6-/t20-,27+/m1/s1
InChIKeyZYQYTFIROGUGFH-CEHSOHASSA-N
MW604.75 g/mol
LogP4.10
Rot. Bonds10

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

S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] heptanethioate (PubChem CID 73387259) has the molecular formula C30H41FN4O6S and a molecular weight of 604.75 g/mol. Its IUPAC name is S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] heptanethioate.

Molecular Properties

Compound NameS-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] heptanethioate
PubChem CID73387259
Molecular FormulaC30H41FN4O6S
Molecular Weight604.75 g/mol
Exact Mass604.27
IUPAC NameS-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] heptanethioate
SMILESC/C=C1\NC(=O)c2ccc(F)c(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C30H41FN4O6S/c1-5-7-8-9-13-26(37)42-16-11-10-12-20-17-25(36)32-18-24-21(31)14-15-23(33-24)29(39)34-22(6-2)28(38)35-27(19(3)4)30(40)41-20/h6,10,12,14-15,19-20,27H,5,7-9,11,13,16-18H2,1-4H3,(H,32,36)(H,34,39)(H,35,38)/b12-10+,22-6-/t20-,27+/m1/s1
InChIKeyZYQYTFIROGUGFH-CEHSOHASSA-N
XLogP4.10
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.75
LogP ≤ 54.10
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)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] heptanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] heptanethioate?
The IUPAC name of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] heptanethioate (CID 73387259) is S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] heptanethioate.
What is the SMILES notation for S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] heptanethioate?
The canonical SMILES for S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] heptanethioate is C/C=C1\NC(=O)c2ccc(F)c(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCC)OC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] heptanethioate?
The InChIKey is ZYQYTFIROGUGFH-CEHSOHASSA-N. The full InChI is InChI=1S/C30H41FN4O6S/c1-5-7-8-9-13-26(37)42-16-11-10-12-20-17-25(36)32-18-24-21(31)14-15-23(33-24)29(39)34-22(6-2)28(38)35-27(19(3)4)30(40)41-20/h6,10,12,14-15,19-20,27H,5,7-9,11,13,16-18H2,1-4H3,(H,32,36)(H,34,39)(H,35,38)/b12-10+,22-6-/t20-,27+/m1/s1.
What are the key properties of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] heptanethioate?
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] heptanethioate has a molecular weight of 604.75 g/mol, XLogP of 4.10, 10 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)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] heptanethioate is sourced from PubChem (CID 73387259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).