S-[4-[(7S,10S)-3-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

C30H46N4O5S — CID 123557227

IUPACS-[4-[(7S,10S)-3-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)SCCC=C[C@@H]1CC(=O)NCc2cccc(n2)CN(C)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C30H46N4O5S/c1-5-6-7-8-9-16-28(37)40-17-11-10-15-25-18-26(35)31-19-23-13-12-14-24(32-23)20-34(4)21-27(36)33-29(22(2)3)30(38)39-25/h10,12-15,22,25,29H,5-9,11,16-21H2,1-4H3,(H,31,35)(H,33,36)/t25-,29+/m1/s1
InChIKeyPARLWXHRBXLNAG-IRPSRAIASA-N
MW574.79 g/mol
LogP4.15
Rot. Bonds11

About S-[4-[(7S,10S)-3-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-[4-[(7S,10S)-3-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 123557227) has the molecular formula C30H46N4O5S and a molecular weight of 574.79 g/mol. Its IUPAC name is S-[4-[(7S,10S)-3-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-[4-[(7S,10S)-3-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 CID123557227
Molecular FormulaC30H46N4O5S
Molecular Weight574.79 g/mol
Exact Mass574.32
IUPAC NameS-[4-[(7S,10S)-3-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)SCCC=C[C@@H]1CC(=O)NCc2cccc(n2)CN(C)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C30H46N4O5S/c1-5-6-7-8-9-16-28(37)40-17-11-10-15-25-18-26(35)31-19-23-13-12-14-24(32-23)20-34(4)21-27(36)33-29(22(2)3)30(38)39-25/h10,12-15,22,25,29H,5-9,11,16-21H2,1-4H3,(H,31,35)(H,33,36)/t25-,29+/m1/s1
InChIKeyPARLWXHRBXLNAG-IRPSRAIASA-N
XLogP4.15
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.79
LogP ≤ 54.15
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'}

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Frequently Asked Questions

What is the IUPAC name of S-[4-[(7S,10S)-3-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-[4-[(7S,10S)-3-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 123557227) is S-[4-[(7S,10S)-3-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-[4-[(7S,10S)-3-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-[4-[(7S,10S)-3-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)SCCC=C[C@@H]1CC(=O)NCc2cccc(n2)CN(C)CC(=O)N[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of S-[4-[(7S,10S)-3-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 PARLWXHRBXLNAG-IRPSRAIASA-N. The full InChI is InChI=1S/C30H46N4O5S/c1-5-6-7-8-9-16-28(37)40-17-11-10-15-25-18-26(35)31-19-23-13-12-14-24(32-23)20-34(4)21-27(36)33-29(22(2)3)30(38)39-25/h10,12-15,22,25,29H,5-9,11,16-21H2,1-4H3,(H,31,35)(H,33,36)/t25-,29+/m1/s1.
What are the key properties of S-[4-[(7S,10S)-3-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-[4-[(7S,10S)-3-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 574.79 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(7S,10S)-3-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 123557227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).