(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H26N6O5S3 — CID 54311002

About (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54311002) has the molecular formula C28H26N6O5S3 and a molecular weight of 622.75 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54311002
• Molecular Formula: C28H26N6O5S3
• Molecular Weight: 622.75 g/mol
• Exact Mass: 622.11
• IUPAC Name: (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NOC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4cccnc4-c4ccccc4)CS[C@@H]23)cs1
• InChI: InChI=1S/C28H26N6O5S3/c29-28-31-17(13-41-28)21(33-39-16-9-4-5-10-16)24(35)32-22-25(36)34-23(27(37)38)19(14-40-26(22)34)42-18-11-6-12-30-20(18)15-7-2-1-3-8-15/h1-3,6-8,11-13,16,22,26H,4-5,9-10,14H2,(H2,29,31)(H,32,35)(H,37,38)/t22-,26+/m1/s1
• InChIKey: SKWJHUXBLRNVQL-GJZUVCINSA-N
• XLogP: 3.94
• TPSA: 160.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.75
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54311002) is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NOC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4cccnc4-c4ccccc4)CS[C@@H]23)cs1.

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

The InChIKey is SKWJHUXBLRNVQL-GJZUVCINSA-N. The full InChI is InChI=1S/C28H26N6O5S3/c29-28-31-17(13-41-28)21(33-39-16-9-4-5-10-16)24(35)32-22-25(36)34-23(27(37)38)19(14-40-26(22)34)42-18-11-6-12-30-20(18)15-7-2-1-3-8-15/h1-3,6-8,11-13,16,22,26H,4-5,9-10,14H2,(H2,29,31)(H,32,35)(H,37,38)/t22-,26+/m1/s1.

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

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 622.75 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54311002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).