benzhydryl (6R)-7-[hydroxy-[2-(tetrazol-1-yl)acetyl]amino]-4-iodo-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C26H25IN10O5S2 — CID 88686754

About benzhydryl (6R)-7-[hydroxy-[2-(tetrazol-1-yl)acetyl]amino]-4-iodo-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-7-[hydroxy-[2-(tetrazol-1-yl)acetyl]amino]-4-iodo-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 88686754) has the molecular formula C26H25IN10O5S2 and a molecular weight of 748.59 g/mol. Its IUPAC name is benzhydryl (6R)-7-[hydroxy-[2-(tetrazol-1-yl)acetyl]amino]-4-iodo-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[hydroxy-[2-(tetrazol-1-yl)acetyl]amino]-4-iodo-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 88686754
• Molecular Formula: C26H25IN10O5S2
• Molecular Weight: 748.59 g/mol
• Exact Mass: 748.05
• IUPAC Name: benzhydryl (6R)-7-[hydroxy-[2-(tetrazol-1-yl)acetyl]amino]-4-iodo-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CC(Sc1nn[nH]n1)C1(C(=O)OC(c2ccccc2)c2ccccc2)CN2C(=O)C(N(O)C(=O)Cn3cnnn3)[C@H]2SC1I
• InChI: InChI=1S/C26H25IN10O5S2/c1-15(43-25-29-32-33-30-25)26(24(40)42-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17)13-36-21(39)19(22(36)44-23(26)27)37(41)18(38)12-35-14-28-31-34-35/h2-11,14-15,19-20,22-23,41H,12-13H2,1H3,(H,29,30,32,33)/t15?,19?,22-,23?,26?/m1/s1
• InChIKey: BRYBHHJLJOCTDW-BYRLMYCQSA-N
• XLogP: 1.95
• TPSA: 185.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.59
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-[hydroxy-[2-(tetrazol-1-yl)acetyl]amino]-4-iodo-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzhydryl (6R)-7-[hydroxy-[2-(tetrazol-1-yl)acetyl]amino]-4-iodo-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 88686754) is benzhydryl (6R)-7-[hydroxy-[2-(tetrazol-1-yl)acetyl]amino]-4-iodo-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-[hydroxy-[2-(tetrazol-1-yl)acetyl]amino]-4-iodo-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-[hydroxy-[2-(tetrazol-1-yl)acetyl]amino]-4-iodo-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(Sc1nn[nH]n1)C1(C(=O)OC(c2ccccc2)c2ccccc2)CN2C(=O)C(N(O)C(=O)Cn3cnnn3)[C@H]2SC1I.

What is the InChIKey of benzhydryl (6R)-7-[hydroxy-[2-(tetrazol-1-yl)acetyl]amino]-4-iodo-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is BRYBHHJLJOCTDW-BYRLMYCQSA-N. The full InChI is InChI=1S/C26H25IN10O5S2/c1-15(43-25-29-32-33-30-25)26(24(40)42-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17)13-36-21(39)19(22(36)44-23(26)27)37(41)18(38)12-35-14-28-31-34-35/h2-11,14-15,19-20,22-23,41H,12-13H2,1H3,(H,29,30,32,33)/t15?,19?,22-,23?,26?/m1/s1.

What are the key properties of benzhydryl (6R)-7-[hydroxy-[2-(tetrazol-1-yl)acetyl]amino]-4-iodo-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

benzhydryl (6R)-7-[hydroxy-[2-(tetrazol-1-yl)acetyl]amino]-4-iodo-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 748.59 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[hydroxy-[2-(tetrazol-1-yl)acetyl]amino]-4-iodo-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 88686754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).