(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(1-methylpyridin-1-ium-2-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H22N3O4S+ — CID 134913843

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(1-methylpyridin-1-ium-2-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNc3cccc[n+]3C)C[C@H]12
InChIInChI=1S/C17H21N3O4S/c1-10(21)14-11-9-12(15(17(23)24)20(11)16(14)22)25-8-6-18-13-5-3-4-7-19(13)2/h3-5,7,10-11,14,21H,6,8-9H2,1-2H3,(H,23,24)/p+1/t10-,11-,14-/m1/s1
InChIKeyBTSKPASWFNDISM-JTNHKYCSSA-O
MW364.45 g/mol
LogP0.56
Rot. Bonds7

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(1-methylpyridin-1-ium-2-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(1-methylpyridin-1-ium-2-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 134913843) has the molecular formula C17H22N3O4S+ and a molecular weight of 364.45 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(1-methylpyridin-1-ium-2-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(1-methylpyridin-1-ium-2-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID134913843
Molecular FormulaC17H22N3O4S+
Molecular Weight364.45 g/mol
Exact Mass364.13
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(1-methylpyridin-1-ium-2-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNc3cccc[n+]3C)C[C@H]12
InChIInChI=1S/C17H21N3O4S/c1-10(21)14-11-9-12(15(17(23)24)20(11)16(14)22)25-8-6-18-13-5-3-4-7-19(13)2/h3-5,7,10-11,14,21H,6,8-9H2,1-2H3,(H,23,24)/p+1/t10-,11-,14-/m1/s1
InChIKeyBTSKPASWFNDISM-JTNHKYCSSA-O
XLogP0.56
TPSA93.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(1-methylpyridin-1-ium-2-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70433166
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964
(5R,6S)-6-(1-hydroxyethyl)-3-[2-(methyliminomethylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 169441459
(5R,6R)-3-(3-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70540616
(5R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 6851735
(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54316396
(5R,6R)-3-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10390110
(6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate
CID 71749470
(5R,6S)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22823154
(5R,6S)-3-[(2R)-2-acetamido-2-carboxypropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22823149
6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56638597

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(1-methylpyridin-1-ium-2-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(1-methylpyridin-1-ium-2-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 134913843) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(1-methylpyridin-1-ium-2-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(1-methylpyridin-1-ium-2-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(1-methylpyridin-1-ium-2-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNc3cccc[n+]3C)C[C@H]12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(1-methylpyridin-1-ium-2-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is BTSKPASWFNDISM-JTNHKYCSSA-O. The full InChI is InChI=1S/C17H21N3O4S/c1-10(21)14-11-9-12(15(17(23)24)20(11)16(14)22)25-8-6-18-13-5-3-4-7-19(13)2/h3-5,7,10-11,14,21H,6,8-9H2,1-2H3,(H,23,24)/p+1/t10-,11-,14-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(1-methylpyridin-1-ium-2-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(1-methylpyridin-1-ium-2-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 364.45 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(1-methylpyridin-1-ium-2-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 134913843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).