(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C21H27N9O6S3 — CID 173433250

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173433250) has the molecular formula C21H27N9O6S3 and a molecular weight of 597.71 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173433250
• Molecular Formula: C21H27N9O6S3
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.12
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Nc1nc(C(=NOC2CCCC2)C(=O)NC2C(=O)N3CC(C(=O)O)(C(CCO)Sc4nn[nH]n4)CS[C@H]23)cs1
• InChI: InChI=1S/C21H27N9O6S3/c22-19-23-11(7-37-19)13(27-36-10-3-1-2-4-10)15(32)24-14-16(33)30-8-21(18(34)35,9-38-17(14)30)12(5-6-31)39-20-25-28-29-26-20/h7,10,12,14,17,31H,1-6,8-9H2,(H2,22,23)(H,24,32)(H,34,35)(H,25,26,28,29)/t12?,14?,17-,21?/m1/s1
• InChIKey: DMPBJDQSGITQCL-GSOPPXCYSA-N
• XLogP: -0.08
• TPSA: 221.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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 (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173433250) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Nc1nc(C(=NOC2CCCC2)C(=O)NC2C(=O)N3CC(C(=O)O)(C(CCO)Sc4nn[nH]n4)CS[C@H]23)cs1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is DMPBJDQSGITQCL-GSOPPXCYSA-N. The full InChI is InChI=1S/C21H27N9O6S3/c22-19-23-11(7-37-19)13(27-36-10-3-1-2-4-10)15(32)24-14-16(33)30-8-21(18(34)35,9-38-17(14)30)12(5-6-31)39-20-25-28-29-26-20/h7,10,12,14,17,31H,1-6,8-9H2,(H2,22,23)(H,24,32)(H,34,35)(H,25,26,28,29)/t12?,14?,17-,21?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 597.71 g/mol, XLogP of -0.08, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173433250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).