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

C24H25N11O6S2 — CID 173411198

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

(6R)-3-[3-amino-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[[2-(4-formamidopyrimidin-2-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173411198) has the molecular formula C24H25N11O6S2 and a molecular weight of 627.67 g/mol. Its IUPAC name is (6R)-3-[3-amino-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[[2-(4-formamidopyrimidin-2-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[3-amino-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[[2-(4-formamidopyrimidin-2-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173411198
• Molecular Formula: C24H25N11O6S2
• Molecular Weight: 627.67 g/mol
• Exact Mass: 627.14
• IUPAC Name: (6R)-3-[3-amino-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[[2-(4-formamidopyrimidin-2-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: NCCC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOc3ccccc3)c3nccc(NC=O)n3)C(=O)N2C1
• InChI: InChI=1S/C24H25N11O6S2/c25-8-6-14(43-23-30-33-34-31-23)24(22(39)40)10-35-20(38)17(21(35)42-11-24)29-19(37)16(32-41-13-4-2-1-3-5-13)18-26-9-7-15(28-18)27-12-36/h1-5,7,9,12,14,17,21H,6,8,10-11,25H2,(H,29,37)(H,39,40)(H,26,27,28,36)(H,30,31,33,34)/t14?,17?,21-,24?/m1/s1
• InChIKey: QJFLVMIHBQVMFK-ZQGANNCPSA-N
• XLogP: -0.68
• TPSA: 243.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.67
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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)-3-[3-amino-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[[2-(4-formamidopyrimidin-2-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-[3-amino-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[[2-(4-formamidopyrimidin-2-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173411198) is (6R)-3-[3-amino-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[[2-(4-formamidopyrimidin-2-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

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

The canonical SMILES for (6R)-3-[3-amino-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[[2-(4-formamidopyrimidin-2-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NCCC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOc3ccccc3)c3nccc(NC=O)n3)C(=O)N2C1.

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

The InChIKey is QJFLVMIHBQVMFK-ZQGANNCPSA-N. The full InChI is InChI=1S/C24H25N11O6S2/c25-8-6-14(43-23-30-33-34-31-23)24(22(39)40)10-35-20(38)17(21(35)42-11-24)29-19(37)16(32-41-13-4-2-1-3-5-13)18-26-9-7-15(28-18)27-12-36/h1-5,7,9,12,14,17,21H,6,8,10-11,25H2,(H,29,37)(H,39,40)(H,26,27,28,36)(H,30,31,33,34)/t14?,17?,21-,24?/m1/s1.

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

(6R)-3-[3-amino-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[[2-(4-formamidopyrimidin-2-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 627.67 g/mol, XLogP of -0.68, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[3-amino-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[[2-(4-formamidopyrimidin-2-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173411198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).