(5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-hydroxycarbonimidoyl]sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C19H26N6O7S3 — CID 71488557

About (5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-hydroxycarbonimidoyl]sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-hydroxycarbonimidoyl]sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 71488557) has the molecular formula C19H26N6O7S3 and a molecular weight of 546.65 g/mol. Its IUPAC name is (5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-hydroxycarbonimidoyl]sulfonylamino]methyl]pyrrolidin-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: (5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-hydroxycarbonimidoyl]sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 71488557
• Molecular Formula: C19H26N6O7S3
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.10
• IUPAC Name: (5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-hydroxycarbonimidoyl]sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC1C(S[C@@H]2CN[C@H](CNS(=O)(=O)/C(=N/O)c3csc(N)n3)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12
• InChI: InChI=1S/C19H26N6O7S3/c1-7-13-12(8(2)26)17(27)25(13)14(18(28)29)15(7)34-10-3-9(21-5-10)4-22-35(31,32)16(24-30)11-6-33-19(20)23-11/h6-10,12-13,21-22,26,30H,3-5H2,1-2H3,(H2,20,23)(H,28,29)/b24-16+/t7?,8-,9+,10+,12-,13-/m1/s1
• InChIKey: NUELMTGQIGLKLL-ZODPBZQBSA-N
• XLogP: -0.60
• TPSA: 207.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-hydroxycarbonimidoyl]sulfonylamino]methyl]pyrrolidin-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 (5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-hydroxycarbonimidoyl]sulfonylamino]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 71488557) is (5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-hydroxycarbonimidoyl]sulfonylamino]methyl]pyrrolidin-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 (5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-hydroxycarbonimidoyl]sulfonylamino]methyl]pyrrolidin-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 (5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-hydroxycarbonimidoyl]sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC1C(S[C@@H]2CN[C@H](CNS(=O)(=O)/C(=N/O)c3csc(N)n3)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12.

What is the InChIKey of (5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-hydroxycarbonimidoyl]sulfonylamino]methyl]pyrrolidin-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 NUELMTGQIGLKLL-ZODPBZQBSA-N. The full InChI is InChI=1S/C19H26N6O7S3/c1-7-13-12(8(2)26)17(27)25(13)14(18(28)29)15(7)34-10-3-9(21-5-10)4-22-35(31,32)16(24-30)11-6-33-19(20)23-11/h6-10,12-13,21-22,26,30H,3-5H2,1-2H3,(H2,20,23)(H,28,29)/b24-16+/t7?,8-,9+,10+,12-,13-/m1/s1.

What are the key properties of (5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-hydroxycarbonimidoyl]sulfonylamino]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-hydroxycarbonimidoyl]sulfonylamino]methyl]pyrrolidin-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 546.65 g/mol, XLogP of -0.60, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-hydroxycarbonimidoyl]sulfonylamino]methyl]pyrrolidin-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 71488557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).