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

C18H24N4O6S — CID 67832688

IUPAC(4R,5S,6S)-3-[(3S,5S)-5-(2,4-dioxoimidazolidin-1-yl)-1-methylpyrrolidin-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](N4CC(=O)NC4=O)N(C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C18H24N4O6S/c1-7-13-12(8(2)23)16(25)22(13)14(17(26)27)15(7)29-9-4-11(20(3)5-9)21-6-10(24)19-18(21)28/h7-9,11-13,23H,4-6H2,1-3H3,(H,26,27)(H,19,24,28)/t7-,8-,9+,11+,12-,13-/m1/s1
InChIKeyUFYKTEOJNQODOF-ITXLKETKSA-N
MW424.48 g/mol
LogP-0.54
Rot. Bonds5

About (4R,5S,6S)-3-[(3S,5S)-5-(2,4-dioxoimidazolidin-1-yl)-1-methylpyrrolidin-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-(2,4-dioxoimidazolidin-1-yl)-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67832688) has the molecular formula C18H24N4O6S and a molecular weight of 424.48 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-(2,4-dioxoimidazolidin-1-yl)-1-methylpyrrolidin-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-(2,4-dioxoimidazolidin-1-yl)-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67832688
Molecular FormulaC18H24N4O6S
Molecular Weight424.48 g/mol
Exact Mass424.14
IUPAC Name(4R,5S,6S)-3-[(3S,5S)-5-(2,4-dioxoimidazolidin-1-yl)-1-methylpyrrolidin-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](N4CC(=O)NC4=O)N(C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C18H24N4O6S/c1-7-13-12(8(2)23)16(25)22(13)14(17(26)27)15(7)29-9-4-11(20(3)5-9)21-6-10(24)19-18(21)28/h7-9,11-13,23H,4-6H2,1-3H3,(H,26,27)(H,19,24,28)/t7-,8-,9+,11+,12-,13-/m1/s1
InChIKeyUFYKTEOJNQODOF-ITXLKETKSA-N
XLogP-0.54
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,5S,6S)-3-[(3S,5S)-5-(2,4-dioxoimidazolidin-1-yl)-1-methylpyrrolidin-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

CID 20690372
CID 20690372
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22842584
(4R,5S,6S)-3-[(3S,5S)-5-[(E)-2-(azetidin-1-yl)ethenyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 141244491
(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
(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
(5R)-3-[5-(4-carbamimidoylpiperazine-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22881520
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)-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
(4R,5S,6S)-3-[(3S,5S)-5-[(1R,2R)-2-carbamoylcyclopropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22843808
(4R,5S,6S)-3-[(3S,5R)-5-[(1R)-3-(dimethylamino)-1-hydroxypropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70278394
(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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-(2,4-dioxoimidazolidin-1-yl)-1-methylpyrrolidin-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-(2,4-dioxoimidazolidin-1-yl)-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67832688) is (4R,5S,6S)-3-[(3S,5S)-5-(2,4-dioxoimidazolidin-1-yl)-1-methylpyrrolidin-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-(2,4-dioxoimidazolidin-1-yl)-1-methylpyrrolidin-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-(2,4-dioxoimidazolidin-1-yl)-1-methylpyrrolidin-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](N4CC(=O)NC4=O)N(C)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-(2,4-dioxoimidazolidin-1-yl)-1-methylpyrrolidin-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 UFYKTEOJNQODOF-ITXLKETKSA-N. The full InChI is InChI=1S/C18H24N4O6S/c1-7-13-12(8(2)23)16(25)22(13)14(17(26)27)15(7)29-9-4-11(20(3)5-9)21-6-10(24)19-18(21)28/h7-9,11-13,23H,4-6H2,1-3H3,(H,26,27)(H,19,24,28)/t7-,8-,9+,11+,12-,13-/m1/s1.
What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-(2,4-dioxoimidazolidin-1-yl)-1-methylpyrrolidin-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-(2,4-dioxoimidazolidin-1-yl)-1-methylpyrrolidin-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 424.48 g/mol, XLogP of -0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[(3S,5S)-5-(2,4-dioxoimidazolidin-1-yl)-1-methylpyrrolidin-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 67832688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).