(4R,5S,6S)-3-[(3S,5S)-5-carbamoyl-1-(2-fluoroethyl)-1-methylpyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H27FN3O5S+ — CID 10669538

IUPAC(4R,5S,6S)-3-[(3S,5S)-5-carbamoyl-1-(2-fluoroethyl)-1-methylpyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-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(S[C@H]3C[C@@H](C(N)=O)[N+](C)(CCF)C3)[C@H](C)[C@H]12
InChIInChI=1S/C18H26FN3O5S/c1-8-13-12(9(2)23)17(25)21(13)14(18(26)27)15(8)28-10-6-11(16(20)24)22(3,7-10)5-4-19/h8-13,23H,4-7H2,1-3H3,(H2-,20,24,26,27)/p+1/t8-,9-,10+,11+,12-,13-,22?/m1/s1
InChIKeyUUFBRABZDQICRS-BMQVEHPTSA-O
MW416.50 g/mol
LogP-0.08
Rot. Bonds7

About (4R,5S,6S)-3-[(3S,5S)-5-carbamoyl-1-(2-fluoroethyl)-1-methylpyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-3-[(3S,5S)-5-carbamoyl-1-(2-fluoroethyl)-1-methylpyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10669538) has the molecular formula C18H27FN3O5S+ and a molecular weight of 416.50 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-carbamoyl-1-(2-fluoroethyl)-1-methylpyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-3-[(3S,5S)-5-carbamoyl-1-(2-fluoroethyl)-1-methylpyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID10669538
Molecular FormulaC18H27FN3O5S+
Molecular Weight416.50 g/mol
Exact Mass416.16
IUPAC Name(4R,5S,6S)-3-[(3S,5S)-5-carbamoyl-1-(2-fluoroethyl)-1-methylpyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-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(S[C@H]3C[C@@H](C(N)=O)[N+](C)(CCF)C3)[C@H](C)[C@H]12
InChIInChI=1S/C18H26FN3O5S/c1-8-13-12(9(2)23)17(25)21(13)14(18(26)27)15(8)28-10-6-11(16(20)24)22(3,7-10)5-4-19/h8-13,23H,4-7H2,1-3H3,(H2-,20,24,26,27)/p+1/t8-,9-,10+,11+,12-,13-,22?/m1/s1
InChIKeyUUFBRABZDQICRS-BMQVEHPTSA-O
XLogP-0.08
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4R,5S,6S)-3-[(3S,5S)-5-carbamoyl-1-(2-fluoroethyl)-1-methylpyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

Meropenem
CID 441130
Imipenem
CID 104838
Doripenem
CID 73303
Panipenem
CID 72015
Tomopenem
CID 9809656
(+)-Thienamycin
CID 441128
Meropenem Trihydrate
CID 441129
3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 3874387
Doripenem Hydrate
CID 636377
Meropenem open ring
CID 10069633
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 40466974
Epithienamycin
CID 124000

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-carbamoyl-1-(2-fluoroethyl)-1-methylpyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-carbamoyl-1-(2-fluoroethyl)-1-methylpyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10669538) is (4R,5S,6S)-3-[(3S,5S)-5-carbamoyl-1-(2-fluoroethyl)-1-methylpyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-3-[(3S,5S)-5-carbamoyl-1-(2-fluoroethyl)-1-methylpyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-carbamoyl-1-(2-fluoroethyl)-1-methylpyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-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(S[C@H]3C[C@@H](C(N)=O)[N+](C)(CCF)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-carbamoyl-1-(2-fluoroethyl)-1-methylpyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is UUFBRABZDQICRS-BMQVEHPTSA-O. The full InChI is InChI=1S/C18H26FN3O5S/c1-8-13-12(9(2)23)17(25)21(13)14(18(26)27)15(8)28-10-6-11(16(20)24)22(3,7-10)5-4-19/h8-13,23H,4-7H2,1-3H3,(H2-,20,24,26,27)/p+1/t8-,9-,10+,11+,12-,13-,22?/m1/s1.
What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-carbamoyl-1-(2-fluoroethyl)-1-methylpyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-3-[(3S,5S)-5-carbamoyl-1-(2-fluoroethyl)-1-methylpyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 416.50 g/mol, XLogP of -0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[(3S,5S)-5-carbamoyl-1-(2-fluoroethyl)-1-methylpyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10669538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).