(5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-methoxycarbonimidoyl]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

C20H28N6O7S3 — CID 71488556

About (5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-methoxycarbonimidoyl]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-methoxycarbonimidoyl]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 71488556) has the molecular formula C20H28N6O7S3 and a molecular weight of 560.68 g/mol. Its IUPAC name is (5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-methoxycarbonimidoyl]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-methoxycarbonimidoyl]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: 71488556
• Molecular Formula: C20H28N6O7S3
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.12
• IUPAC Name: (5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-methoxycarbonimidoyl]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: CO/N=C(\c1csc(N)n1)S(=O)(=O)NC[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2C)CN1
• InChI: InChI=1S/C20H28N6O7S3/c1-8-14-13(9(2)27)18(28)26(14)15(19(29)30)16(8)35-11-4-10(22-6-11)5-23-36(31,32)17(25-33-3)12-7-34-20(21)24-12/h7-11,13-14,22-23,27H,4-6H2,1-3H3,(H2,21,24)(H,29,30)/b25-17+/t8?,9-,10+,11+,13-,14-/m1/s1
• InChIKey: LQSVOJSZYDSKII-YGEGYEGSSA-N
• XLogP: -0.43
• TPSA: 196.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	5
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': '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-methoxycarbonimidoyl]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-methoxycarbonimidoyl]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 71488556) is (5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-methoxycarbonimidoyl]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-methoxycarbonimidoyl]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-methoxycarbonimidoyl]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 CO/N=C(\c1csc(N)n1)S(=O)(=O)NC[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2C)CN1.

What is the InChIKey of (5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-methoxycarbonimidoyl]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 LQSVOJSZYDSKII-YGEGYEGSSA-N. The full InChI is InChI=1S/C20H28N6O7S3/c1-8-14-13(9(2)27)18(28)26(14)15(19(29)30)16(8)35-11-4-10(22-6-11)5-23-36(31,32)17(25-33-3)12-7-34-20(21)24-12/h7-11,13-14,22-23,27H,4-6H2,1-3H3,(H2,21,24)(H,29,30)/b25-17+/t8?,9-,10+,11+,13-,14-/m1/s1.

What are the key properties of (5S,6S)-3-[(3S,5S)-5-[[[(E)-C-(2-amino-1,3-thiazol-4-yl)-N-methoxycarbonimidoyl]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-methoxycarbonimidoyl]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 560.68 g/mol, XLogP of -0.43, 9 rotatable bonds, 5 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-methoxycarbonimidoyl]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 71488556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).