[(6R,7R)-3-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]octan-3-yl]methyl-triphenylphosphanium

C38H39BrN2O5PS+ — CID 18643078

IUPAC[(6R,7R)-3-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]octan-3-yl]methyl-triphenylphosphanium
SMILESCC(C)(C)OC(=O)C1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2S(=O)CC1(Br)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H38BrN2O5PS/c1-37(2,3)46-36(44)33-38(39,26-48(45)35-32(34(43)41(33)35)40-31(42)24-27-16-8-4-9-17-27)25-47(28-18-10-5-11-19-28,29-20-12-6-13-21-29)30-22-14-7-15-23-30/h4-23,32-33,35H,24-26H2,1-3H3/p+1/t32-,33?,35-,38?,48?/m1/s1
InChIKeyOPYFYJMCUAVICA-RMVOWLTFSA-O
MW746.68 g/mol
LogP4.48
Rot. Bonds9

About [(6R,7R)-3-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]octan-3-yl]methyl-triphenylphosphanium

[(6R,7R)-3-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]octan-3-yl]methyl-triphenylphosphanium (PubChem CID 18643078) has the molecular formula C38H39BrN2O5PS+ and a molecular weight of 746.68 g/mol. Its IUPAC name is [(6R,7R)-3-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]octan-3-yl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[(6R,7R)-3-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]octan-3-yl]methyl-triphenylphosphanium
PubChem CID18643078
Molecular FormulaC38H39BrN2O5PS+
Molecular Weight746.68 g/mol
Exact Mass745.15
IUPAC Name[(6R,7R)-3-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]octan-3-yl]methyl-triphenylphosphanium
SMILESCC(C)(C)OC(=O)C1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2S(=O)CC1(Br)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H38BrN2O5PS/c1-37(2,3)46-36(44)33-38(39,26-48(45)35-32(34(43)41(33)35)40-31(42)24-27-16-8-4-9-17-27)25-47(28-18-10-5-11-19-28,29-20-12-6-13-21-29)30-22-14-7-15-23-30/h4-23,32-33,35H,24-26H2,1-3H3/p+1/t32-,33?,35-,38?,48?/m1/s1
InChIKeyOPYFYJMCUAVICA-RMVOWLTFSA-O
XLogP4.48
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.68
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(6R,7R)-3-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]octan-3-yl]methyl-triphenylphosphanium with MolForge

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Related Compounds

tert-butyl (6S)-3,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54386396
1-cyclopropylethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22794439
tert-butyl (6S)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54438082
tert-butyl (6R,7R)-3-formyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10905858
(4-methoxyphenyl)methyl (2S,4S,5S,6R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 98159171
(2R,5S,6R,7R)-3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 56607412
tert-butyl (6R,7R)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 45113000
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
[(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide
CID 88638590
2,2,2-trichloroethyl (6R)-3-bromo-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70361012
tert-butyl (2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 10895579
(6S)-3,4-bis(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70552360

Frequently Asked Questions

What is the IUPAC name of [(6R,7R)-3-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]octan-3-yl]methyl-triphenylphosphanium?
The IUPAC name of [(6R,7R)-3-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]octan-3-yl]methyl-triphenylphosphanium (CID 18643078) is [(6R,7R)-3-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]octan-3-yl]methyl-triphenylphosphanium.
What is the SMILES notation for [(6R,7R)-3-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]octan-3-yl]methyl-triphenylphosphanium?
The canonical SMILES for [(6R,7R)-3-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]octan-3-yl]methyl-triphenylphosphanium is CC(C)(C)OC(=O)C1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2S(=O)CC1(Br)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(6R,7R)-3-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]octan-3-yl]methyl-triphenylphosphanium?
The InChIKey is OPYFYJMCUAVICA-RMVOWLTFSA-O. The full InChI is InChI=1S/C38H38BrN2O5PS/c1-37(2,3)46-36(44)33-38(39,26-48(45)35-32(34(43)41(33)35)40-31(42)24-27-16-8-4-9-17-27)25-47(28-18-10-5-11-19-28,29-20-12-6-13-21-29)30-22-14-7-15-23-30/h4-23,32-33,35H,24-26H2,1-3H3/p+1/t32-,33?,35-,38?,48?/m1/s1.
What are the key properties of [(6R,7R)-3-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]octan-3-yl]methyl-triphenylphosphanium?
[(6R,7R)-3-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]octan-3-yl]methyl-triphenylphosphanium has a molecular weight of 746.68 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7R)-3-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]octan-3-yl]methyl-triphenylphosphanium is sourced from PubChem (CID 18643078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).