(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

About (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

(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 (PubChem CID 140925234) has the molecular formula C18H25N3O6S and a molecular weight of 413.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	140925234
Molecular Formula	C18H25N3O6S
Molecular Weight	413.49 g/mol
Exact Mass	413.15
IUPAC Name	(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
SMILES	[3H]C(=O)N1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)N(C)C
InChI	InChI=1S/C18H25N3O6S/c1-8-13-12(9(2)23)17(25)21(13)14(18(26)27)15(8)28-10-5-11(16(24)19(3)4)20(6-10)7-22/h7-13,23H,5-6H2,1-4H3,(H,26,27)/t8-,9-,10+,11+,12-,13-/m1/s1/i7T
InChIKey	IIWSHPFVNIKUNE-NEGXJVJRSA-N
XLogP	-0.44
TPSA	118.46 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.49
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [3H]C(=O)N1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)N(C)C.

What is the InChIKey of (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?

The InChIKey is IIWSHPFVNIKUNE-NEGXJVJRSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-8-13-12(9(2)23)17(25)21(13)14(18(26)27)15(8)28-10-5-11(16(24)19(3)4)20(6-10)7-22/h7-13,23H,5-6H2,1-4H3,(H,26,27)/t8-,9-,10+,11+,12-,13-/m1/s1/i7T.

What are the key properties of (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?

(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 has a molecular weight of 413.49 g/mol, XLogP of -0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 140925234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).