(6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2E)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H23N7O5S3 — CID 153274556

About (6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2E)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2E)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 153274556) has the molecular formula C22H23N7O5S3 and a molecular weight of 561.67 g/mol. Its IUPAC name is (6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2E)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2E)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 153274556
• Molecular Formula: C22H23N7O5S3
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.09
• IUPAC Name: (6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2E)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCCSCc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3cccc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C22H23N7O5S3/c23-5-7-35-9-11-8-25-6-4-13(11)37-14-10-36-21-17(20(31)29(21)18(14)22(32)33)27-19(30)16(28-34)12-2-1-3-15(24)26-12/h1-4,6,8,17,21,34H,5,7,9-10,23H2,(H2,24,26)(H,27,30)(H,32,33)/b28-16+/t17-,21-/m1/s1
• InChIKey: SNFBKZNBHQDMFE-GBCDEZCQSA-N
• XLogP: 0.92
• TPSA: 197.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2E)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2E)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 153274556) is (6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2E)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2E)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2E)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCCSCc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3cccc(N)n3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2E)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SNFBKZNBHQDMFE-GBCDEZCQSA-N. The full InChI is InChI=1S/C22H23N7O5S3/c23-5-7-35-9-11-8-25-6-4-13(11)37-14-10-36-21-17(20(31)29(21)18(14)22(32)33)27-19(30)16(28-34)12-2-1-3-15(24)26-12/h1-4,6,8,17,21,34H,5,7,9-10,23H2,(H2,24,26)(H,27,30)(H,32,33)/b28-16+/t17-,21-/m1/s1.

What are the key properties of (6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2E)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2E)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 561.67 g/mol, XLogP of 0.92, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[(2E)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 153274556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).