(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylsulfonyl-5,6-dihydro-4H-pyrimidin-5-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H21N3O6S2 — CID 58154409

IUPAC(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylsulfonyl-5,6-dihydro-4H-pyrimidin-5-yl)sulfanyl]-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(SC3CN=CN(S(C)(=O)=O)C3)[C@H](C)[C@H]12
InChIInChI=1S/C15H21N3O6S2/c1-7-11-10(8(2)19)14(20)18(11)12(15(21)22)13(7)25-9-4-16-6-17(5-9)26(3,23)24/h6-11,19H,4-5H2,1-3H3,(H,21,22)/t7-,8-,9?,10-,11-/m1/s1
InChIKeyFEBURTMGUWPBDD-MSLOPDLNSA-N
MW403.48 g/mol
LogP-0.45
Rot. Bonds5

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylsulfonyl-5,6-dihydro-4H-pyrimidin-5-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylsulfonyl-5,6-dihydro-4H-pyrimidin-5-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58154409) has the molecular formula C15H21N3O6S2 and a molecular weight of 403.48 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylsulfonyl-5,6-dihydro-4H-pyrimidin-5-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylsulfonyl-5,6-dihydro-4H-pyrimidin-5-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID58154409
Molecular FormulaC15H21N3O6S2
Molecular Weight403.48 g/mol
Exact Mass403.09
IUPAC Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylsulfonyl-5,6-dihydro-4H-pyrimidin-5-yl)sulfanyl]-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(SC3CN=CN(S(C)(=O)=O)C3)[C@H](C)[C@H]12
InChIInChI=1S/C15H21N3O6S2/c1-7-11-10(8(2)19)14(20)18(11)12(15(21)22)13(7)25-9-4-16-6-17(5-9)26(3,23)24/h6-11,19H,4-5H2,1-3H3,(H,21,22)/t7-,8-,9?,10-,11-/m1/s1
InChIKeyFEBURTMGUWPBDD-MSLOPDLNSA-N
XLogP-0.45
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylsulfonyl-5,6-dihydro-4H-pyrimidin-5-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(4R,5S,6S)-3-(1-acetylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 24783784
(4R,5S,6S)-3-(3-aminocyclobutyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261328
(5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20639564
(4S,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 90661957
(4R,5S,6S)-3-(1-cyclopentylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261039
(4R,5S,6S)-3-(1-cyclohexylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261106
CID 20690372
CID 20690372
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-1-ium-6-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10090170
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 147125320
3-(5-acetylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 21037580
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(2-oxo-1,3-thiazinan-5-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57240021
(4R,5S,6S)-3-[(3R)-1-butylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 160708063

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylsulfonyl-5,6-dihydro-4H-pyrimidin-5-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylsulfonyl-5,6-dihydro-4H-pyrimidin-5-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58154409) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylsulfonyl-5,6-dihydro-4H-pyrimidin-5-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylsulfonyl-5,6-dihydro-4H-pyrimidin-5-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylsulfonyl-5,6-dihydro-4H-pyrimidin-5-yl)sulfanyl]-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(SC3CN=CN(S(C)(=O)=O)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylsulfonyl-5,6-dihydro-4H-pyrimidin-5-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is FEBURTMGUWPBDD-MSLOPDLNSA-N. The full InChI is InChI=1S/C15H21N3O6S2/c1-7-11-10(8(2)19)14(20)18(11)12(15(21)22)13(7)25-9-4-16-6-17(5-9)26(3,23)24/h6-11,19H,4-5H2,1-3H3,(H,21,22)/t7-,8-,9?,10-,11-/m1/s1.
What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylsulfonyl-5,6-dihydro-4H-pyrimidin-5-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylsulfonyl-5,6-dihydro-4H-pyrimidin-5-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 403.48 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylsulfonyl-5,6-dihydro-4H-pyrimidin-5-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58154409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).