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

C22H23N7O4S3 — CID 142053339

About (6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-iminoacetyl]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-[[2-(6-amino-2-pyridinyl)-2-iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 142053339) has the molecular formula C22H23N7O4S3 and a molecular weight of 545.67 g/mol. Its IUPAC name is (6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-iminoacetyl]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-[[2-(6-amino-2-pyridinyl)-2-iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 142053339
• Molecular Formula: C22H23N7O4S3
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.10
• IUPAC Name: (6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: [H]/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccncc3CSCCN)CS[C@H]12)c1cccc(N)n1
• InChI: InChI=1S/C22H23N7O4S3/c23-5-7-34-9-11-8-26-6-4-13(11)36-14-10-35-21-17(20(31)29(21)18(14)22(32)33)28-19(30)16(25)12-2-1-3-15(24)27-12/h1-4,6,8,17,21,25H,5,7,9-10,23H2,(H2,24,27)(H,28,30)(H,32,33)/b25-16+/t17-,21-/m1/s1
• InChIKey: SKZIEHQYGVFLCS-WKUHJGIQSA-N
• XLogP: 1.11
• TPSA: 188.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-iminoacetyl]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-[[2-(6-amino-2-pyridinyl)-2-iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 142053339) is (6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-iminoacetyl]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-[[2-(6-amino-2-pyridinyl)-2-iminoacetyl]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-[[2-(6-amino-2-pyridinyl)-2-iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccncc3CSCCN)CS[C@H]12)c1cccc(N)n1.

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

The InChIKey is SKZIEHQYGVFLCS-WKUHJGIQSA-N. The full InChI is InChI=1S/C22H23N7O4S3/c23-5-7-34-9-11-8-26-6-4-13(11)36-14-10-35-21-17(20(31)29(21)18(14)22(32)33)28-19(30)16(25)12-2-1-3-15(24)27-12/h1-4,6,8,17,21,25H,5,7,9-10,23H2,(H2,24,27)(H,28,30)(H,32,33)/b25-16+/t17-,21-/m1/s1.

What are the key properties of (6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-iminoacetyl]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-[[2-(6-amino-2-pyridinyl)-2-iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 545.67 g/mol, XLogP of 1.11, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-7-[[2-(6-amino-2-pyridinyl)-2-iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 142053339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).