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

C21H30N4O5S — CID 158115602

IUPAC(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methanimidoylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C/N1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)CC(C)=O)[C@H]3[C@H]2C)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C21H30N4O5S/c1-10(6-11(2)26)15-16-12(3)18(17(21(29)30)25(16)20(15)28)31-13-7-14(19(27)23(4)5)24(8-13)9-22/h9-10,12-16,22H,6-8H2,1-5H3,(H,29,30)/b22-9+/t10-,12+,13-,14-,15+,16+/m0/s1
InChIKeyFQYSALVHRCUXCM-JAGOQLFGSA-N
MW450.56 g/mol
LogP1.25
Rot. Bonds8

About (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methanimidoylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methanimidoylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 158115602) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methanimidoylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methanimidoylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID158115602
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Name(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methanimidoylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C/N1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)CC(C)=O)[C@H]3[C@H]2C)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C21H30N4O5S/c1-10(6-11(2)26)15-16-12(3)18(17(21(29)30)25(16)20(15)28)31-13-7-14(19(27)23(4)5)24(8-13)9-22/h9-10,12-16,22H,6-8H2,1-5H3,(H,29,30)/b22-9+/t10-,12+,13-,14-,15+,16+/m0/s1
InChIKeyFQYSALVHRCUXCM-JAGOQLFGSA-N
XLogP1.25
TPSA122.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methanimidoylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-tritiocarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 140925234
(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
3-[5-(dimethylcarbamoyl)-1-(3-hydroxybutanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 123444597
(4R,5S,6R)-6-[(2S,5S)-5-amino-4-oxohexan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 159153774
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11620925
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062435
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062498
(4R,5S,6R)-6-[(2S)-5-(5-aminotetrazol-1-yl)-4-oxopentan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 157478789
(4R,5S,6S)-6-(1-hydroxyethyl)-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67629655
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methoxy-6-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062655
(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062730
(4R,5S,6R)-3-[(3S,5S)-5-(4,4-dimethylpiperazin-4-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide
CID 160815896

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methanimidoylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methanimidoylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 158115602) is (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methanimidoylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methanimidoylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methanimidoylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C/N1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)CC(C)=O)[C@H]3[C@H]2C)C[C@H]1C(=O)N(C)C.
What is the InChIKey of (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methanimidoylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is FQYSALVHRCUXCM-JAGOQLFGSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-10(6-11(2)26)15-16-12(3)18(17(21(29)30)25(16)20(15)28)31-13-7-14(19(27)23(4)5)24(8-13)9-22/h9-10,12-16,22H,6-8H2,1-5H3,(H,29,30)/b22-9+/t10-,12+,13-,14-,15+,16+/m0/s1.
What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methanimidoylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methanimidoylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 450.56 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methanimidoylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 158115602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).