(4S,5R,6S)-4-(cyanomethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H20N3O4S+ — CID 10451976

IUPAC(4S,5R,6S)-4-(cyanomethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-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(CSc3cc[n+](C)cc3)[C@H](CC#N)[C@H]12
InChIInChI=1S/C18H19N3O4S/c1-10(22)14-15-12(3-6-19)13(16(18(24)25)21(15)17(14)23)9-26-11-4-7-20(2)8-5-11/h4-5,7-8,10,12,14-15,22H,3,9H2,1-2H3/p+1/t10-,12+,14-,15-/m1/s1
InChIKeyOLRVEZSSUPPVAC-DZGBDDFRSA-O
MW374.44 g/mol
LogP0.69
Rot. Bonds6

About (4S,5R,6S)-4-(cyanomethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-4-(cyanomethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10451976) has the molecular formula C18H20N3O4S+ and a molecular weight of 374.44 g/mol. Its IUPAC name is (4S,5R,6S)-4-(cyanomethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-4-(cyanomethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID10451976
Molecular FormulaC18H20N3O4S+
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Name(4S,5R,6S)-4-(cyanomethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-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(CSc3cc[n+](C)cc3)[C@H](CC#N)[C@H]12
InChIInChI=1S/C18H19N3O4S/c1-10(22)14-15-12(3-6-19)13(16(18(24)25)21(15)17(14)23)9-26-11-4-7-20(2)8-5-11/h4-5,7-8,10,12,14-15,22H,3,9H2,1-2H3/p+1/t10-,12+,14-,15-/m1/s1
InChIKeyOLRVEZSSUPPVAC-DZGBDDFRSA-O
XLogP0.69
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15089596
(4R,5S,6S)-4-(2-aminoethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67943243
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15089612
(4S,5R,6S)-4-(5-aminopentyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10070283
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14084577
(4R,5S,6S)-3-(2-aminoethylsulfanyl)-4-(3-aminopropyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22877520
(5S,6S)-4-ethyl-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70367741
4-(2-aminoethyl)-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10401743
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 175783650
(4S,5R,6S)-3-(8-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6-trien-5-ylsulfanylmethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 177446952
(4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434513
(4R,5R,6S)-3-[(1,3-dimethylpyridin-1-ium-4-yl)methylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70418080

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4-(cyanomethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-4-(cyanomethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10451976) is (4S,5R,6S)-4-(cyanomethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6S)-4-(cyanomethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-4-(cyanomethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-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(CSc3cc[n+](C)cc3)[C@H](CC#N)[C@H]12.
What is the InChIKey of (4S,5R,6S)-4-(cyanomethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is OLRVEZSSUPPVAC-DZGBDDFRSA-O. The full InChI is InChI=1S/C18H19N3O4S/c1-10(22)14-15-12(3-6-19)13(16(18(24)25)21(15)17(14)23)9-26-11-4-7-20(2)8-5-11/h4-5,7-8,10,12,14-15,22H,3,9H2,1-2H3/p+1/t10-,12+,14-,15-/m1/s1.
What are the key properties of (4S,5R,6S)-4-(cyanomethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-4-(cyanomethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-4-(cyanomethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10451976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).