(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

C24H24N2O6S — CID 15089612

IUPAC(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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cc[n+](CC(=O)c4ccc(O)cc4)cc3)[C@H](C)[C@H]12
InChIInChI=1S/C24H24N2O6S/c1-13-18(22(24(31)32)26-21(13)20(14(2)27)23(26)30)12-33-17-7-9-25(10-8-17)11-19(29)15-3-5-16(28)6-4-15/h3-10,13-14,20-21,27H,11-12H2,1-2H3,(H-,28,29,31,32)/t13-,14+,20+,21+/m0/s1
InChIKeyIFKYBIBZWFAXGN-OCYQJKLISA-N
MW468.53 g/mol
LogP0.52
Rot. Bonds8

About (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

(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 (PubChem CID 15089612) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15089612
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name(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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cc[n+](CC(=O)c4ccc(O)cc4)cc3)[C@H](C)[C@H]12
InChIInChI=1S/C24H24N2O6S/c1-13-18(22(24(31)32)26-21(13)20(14(2)27)23(26)30)12-33-17-7-9-25(10-8-17)11-19(29)15-3-5-16(28)6-4-15/h3-10,13-14,20-21,27H,11-12H2,1-2H3,(H-,28,29,31,32)/t13-,14+,20+,21+/m0/s1
InChIKeyIFKYBIBZWFAXGN-OCYQJKLISA-N
XLogP0.52
TPSA121.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(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
(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
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395113
(4S,5R,6S)-3-[(3-formylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395171
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-(2-hydroxyethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395103
sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23718422
(4S,5R,6S)-3-[[3-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395111
(4S,5R,6S)-3-[[3-(formamidomethyl)-2-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395169
(4S,5R,6S)-3-[[2-(formamidomethyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395147
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[3-(2-hydroxyethylcarbamoyl)imidazo[5,1-b][1,3]thiazol-6-ium-6-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18395115
sodium (4S)-3-[(5,5-dioxodibenzothiophen-1-yl)oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59965445

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cc[n+](CC(=O)c4ccc(O)cc4)cc3)[C@H](C)[C@H]12.
What is the InChIKey of (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?
The InChIKey is IFKYBIBZWFAXGN-OCYQJKLISA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-13-18(22(24(31)32)26-21(13)20(14(2)27)23(26)30)12-33-17-7-9-25(10-8-17)11-19(29)15-3-5-16(28)6-4-15/h3-10,13-14,20-21,27H,11-12H2,1-2H3,(H-,28,29,31,32)/t13-,14+,20+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.53 g/mol, XLogP of 0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15089612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).