[(2S,5R,6R)-6-(benzylcarbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium

C22H33N4O4S+ — CID 76685233

IUPAC[(2S,5R,6R)-6-(benzylcarbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium
SMILESCC[N+](CC)(CC)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)NCc3ccccc3)[C@H]2SC1(C)C
InChIInChI=1S/C22H32N4O4S/c1-6-26(7-2,8-3)30-20(28)17-22(4,5)31-19-16(18(27)25(17)19)24-21(29)23-14-15-12-10-9-11-13-15/h9-13,16-17,19H,6-8,14H2,1-5H3,(H-,23,24,29)/p+1/t16-,17+,19-/m1/s1
InChIKeyCBSIVJGZRATIBU-ZIFCJYIRSA-O
MW449.60 g/mol
LogP2.25
Rot. Bonds8

About [(2S,5R,6R)-6-(benzylcarbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium

[(2S,5R,6R)-6-(benzylcarbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium (PubChem CID 76685233) has the molecular formula C22H33N4O4S+ and a molecular weight of 449.60 g/mol. Its IUPAC name is [(2S,5R,6R)-6-(benzylcarbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium.

Molecular Properties

Compound Name[(2S,5R,6R)-6-(benzylcarbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium
PubChem CID76685233
Molecular FormulaC22H33N4O4S+
Molecular Weight449.60 g/mol
Exact Mass449.22
IUPAC Name[(2S,5R,6R)-6-(benzylcarbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium
SMILESCC[N+](CC)(CC)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)NCc3ccccc3)[C@H]2SC1(C)C
InChIInChI=1S/C22H32N4O4S/c1-6-26(7-2,8-3)30-20(28)17-22(4,5)31-19-16(18(27)25(17)19)24-21(29)23-14-15-12-10-9-11-13-15/h9-13,16-17,19H,6-8,14H2,1-5H3,(H-,23,24,29)/p+1/t16-,17+,19-/m1/s1
InChIKeyCBSIVJGZRATIBU-ZIFCJYIRSA-O
XLogP2.25
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2S,5R,6R)-6-(benzylcarbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
[(2S,5R,6R)-6-(tert-butylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium
CID 76685238
benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566665
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20534611
3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 13241760
2-oxopropyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 3730404
benzhydryl (6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90474570
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid azide
CID 86736687
2,2,2-trichloroethyl (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70594015
benzyl (2S,5R,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 18635253
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 165367095

Frequently Asked Questions

What is the IUPAC name of [(2S,5R,6R)-6-(benzylcarbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium?
The IUPAC name of [(2S,5R,6R)-6-(benzylcarbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium (CID 76685233) is [(2S,5R,6R)-6-(benzylcarbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium.
What is the SMILES notation for [(2S,5R,6R)-6-(benzylcarbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium?
The canonical SMILES for [(2S,5R,6R)-6-(benzylcarbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium is CC[N+](CC)(CC)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)NCc3ccccc3)[C@H]2SC1(C)C.
What is the InChIKey of [(2S,5R,6R)-6-(benzylcarbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium?
The InChIKey is CBSIVJGZRATIBU-ZIFCJYIRSA-O. The full InChI is InChI=1S/C22H32N4O4S/c1-6-26(7-2,8-3)30-20(28)17-22(4,5)31-19-16(18(27)25(17)19)24-21(29)23-14-15-12-10-9-11-13-15/h9-13,16-17,19H,6-8,14H2,1-5H3,(H-,23,24,29)/p+1/t16-,17+,19-/m1/s1.
What are the key properties of [(2S,5R,6R)-6-(benzylcarbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium?
[(2S,5R,6R)-6-(benzylcarbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium has a molecular weight of 449.60 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R,6R)-6-(benzylcarbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium is sourced from PubChem (CID 76685233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).