(6R,7R)-3-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H20N6O7S4 — CID 131705627

About (6R,7R)-3-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131705627) has the molecular formula C17H20N6O7S4 and a molecular weight of 548.65 g/mol. Its IUPAC name is (6R,7R)-3-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131705627
• Molecular Formula: C17H20N6O7S4
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.03
• IUPAC Name: (6R,7R)-3-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSSC[C@H](N)C(=O)O)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C17H20N6O7S4/c1-30-22-9(8-5-32-17(19)20-8)12(24)21-10-13(25)23-11(16(28)29)6(2-31-14(10)23)3-33-34-4-7(18)15(26)27/h5,7,10,14H,2-4,18H2,1H3,(H2,19,20)(H,21,24)(H,26,27)(H,28,29)/t7-,10+,14+/m0/s1
• InChIKey: JOKBPDNPVWSNNL-LTRYTXMFSA-N
• XLogP: -0.39
• TPSA: 210.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_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-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131705627) is (6R,7R)-3-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]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-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSSC[C@H](N)C(=O)O)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R,7R)-3-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JOKBPDNPVWSNNL-LTRYTXMFSA-N. The full InChI is InChI=1S/C17H20N6O7S4/c1-30-22-9(8-5-32-17(19)20-8)12(24)21-10-13(25)23-11(16(28)29)6(2-31-14(10)23)3-33-34-4-7(18)15(26)27/h5,7,10,14H,2-4,18H2,1H3,(H2,19,20)(H,21,24)(H,26,27)(H,28,29)/t7-,10+,14+/m0/s1.

What are the key properties of (6R,7R)-3-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 548.65 g/mol, XLogP of -0.39, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[[(2R)-2-amino-2-carboxyethyl]disulfanyl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131705627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).