[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;triphenyl-[(E)-prop-1-enyl]phosphanium

C35H45N3O7PSSi+ — CID 160687948

IUPAC[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;triphenyl-[(E)-prop-1-enyl]phosphanium
SMILESC/C=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)(C)[Si](C)(C)OC[C@@H]1C=C(C(N)=O)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C21H20P.C14H25N3O7SSi/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-14(2,3)26(4,5)23-8-9-6-10(12(15)18)11-7-16(9)13(19)17(11)24-25(20,21)22/h2-18H,1H3;6,9,11H,7-8H2,1-5H3,(H2,15,18)(H,20,21,22)/q+1;/b18-2+;/t;9-,11-/m.0/s1
InChIKeyRPABIYNNKCFYMH-XBAZDXRASA-N
MW710.89 g/mol
LogP5.16
Rot. Bonds10

About [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;triphenyl-[(E)-prop-1-enyl]phosphanium

[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;triphenyl-[(E)-prop-1-enyl]phosphanium (PubChem CID 160687948) has the molecular formula C35H45N3O7PSSi+ and a molecular weight of 710.89 g/mol. Its IUPAC name is [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;triphenyl-[(E)-prop-1-enyl]phosphanium.

Molecular Properties

Compound Name[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;triphenyl-[(E)-prop-1-enyl]phosphanium
PubChem CID160687948
Molecular FormulaC35H45N3O7PSSi+
Molecular Weight710.89 g/mol
Exact Mass710.25
IUPAC Name[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;triphenyl-[(E)-prop-1-enyl]phosphanium
SMILESC/C=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)(C)[Si](C)(C)OC[C@@H]1C=C(C(N)=O)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C21H20P.C14H25N3O7SSi/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-14(2,3)26(4,5)23-8-9-6-10(12(15)18)11-7-16(9)13(19)17(11)24-25(20,21)22/h2-18H,1H3;6,9,11H,7-8H2,1-5H3,(H2,15,18)(H,20,21,22)/q+1;/b18-2+;/t;9-,11-/m.0/s1
InChIKeyRPABIYNNKCFYMH-XBAZDXRASA-N
XLogP5.16
TPSA139.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.89
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;triphenyl-[(E)-prop-1-enyl]phosphanium?
The IUPAC name of [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;triphenyl-[(E)-prop-1-enyl]phosphanium (CID 160687948) is [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;triphenyl-[(E)-prop-1-enyl]phosphanium.
What is the SMILES notation for [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;triphenyl-[(E)-prop-1-enyl]phosphanium?
The canonical SMILES for [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;triphenyl-[(E)-prop-1-enyl]phosphanium is C/C=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)(C)[Si](C)(C)OC[C@@H]1C=C(C(N)=O)[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;triphenyl-[(E)-prop-1-enyl]phosphanium?
The InChIKey is RPABIYNNKCFYMH-XBAZDXRASA-N. The full InChI is InChI=1S/C21H20P.C14H25N3O7SSi/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-14(2,3)26(4,5)23-8-9-6-10(12(15)18)11-7-16(9)13(19)17(11)24-25(20,21)22/h2-18H,1H3;6,9,11H,7-8H2,1-5H3,(H2,15,18)(H,20,21,22)/q+1;/b18-2+;/t;9-,11-/m.0/s1.
What are the key properties of [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;triphenyl-[(E)-prop-1-enyl]phosphanium?
[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;triphenyl-[(E)-prop-1-enyl]phosphanium has a molecular weight of 710.89 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;triphenyl-[(E)-prop-1-enyl]phosphanium is sourced from PubChem (CID 160687948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).