(4R,5S,6S)-6-(1-hydroxyprop-2-enyl)-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H18N2O4S — CID 15127510

IUPAC(4R,5S,6S)-6-(1-hydroxyprop-2-enyl)-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3ccccn3)[C@H](C)[C@H]12
InChIInChI=1S/C17H18N2O4S/c1-3-11(20)12-13-9(2)15(14(17(22)23)19(13)16(12)21)24-8-10-6-4-5-7-18-10/h3-7,9,11-13,20H,1,8H2,2H3,(H,22,23)/t9-,11?,12-,13-/m1/s1
InChIKeyLSMYFPAHPXZIJK-BHRIJJAESA-N
MW346.41 g/mol
LogP1.63
Rot. Bonds6

About (4R,5S,6S)-6-(1-hydroxyprop-2-enyl)-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-(1-hydroxyprop-2-enyl)-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 15127510) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (4R,5S,6S)-6-(1-hydroxyprop-2-enyl)-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-6-(1-hydroxyprop-2-enyl)-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID15127510
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(4R,5S,6S)-6-(1-hydroxyprop-2-enyl)-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3ccccn3)[C@H](C)[C@H]12
InChIInChI=1S/C17H18N2O4S/c1-3-11(20)12-13-9(2)15(14(17(22)23)19(13)16(12)21)24-8-10-6-4-5-7-18-10/h3-7,9,11-13,20H,1,8H2,2H3,(H,22,23)/t9-,11?,12-,13-/m1/s1
InChIKeyLSMYFPAHPXZIJK-BHRIJJAESA-N
XLogP1.63
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,5S,6S)-6-(1-hydroxyprop-2-enyl)-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-(1-hydroxyprop-2-enyl)-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-6-(1-hydroxyprop-2-enyl)-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 15127510) is (4R,5S,6S)-6-(1-hydroxyprop-2-enyl)-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-6-(1-hydroxyprop-2-enyl)-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-6-(1-hydroxyprop-2-enyl)-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3ccccn3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-6-(1-hydroxyprop-2-enyl)-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is LSMYFPAHPXZIJK-BHRIJJAESA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-3-11(20)12-13-9(2)15(14(17(22)23)19(13)16(12)21)24-8-10-6-4-5-7-18-10/h3-7,9,11-13,20H,1,8H2,2H3,(H,22,23)/t9-,11?,12-,13-/m1/s1.
What are the key properties of (4R,5S,6S)-6-(1-hydroxyprop-2-enyl)-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-6-(1-hydroxyprop-2-enyl)-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-(1-hydroxyprop-2-enyl)-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 15127510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).