benzhydryl 3-[2-[1-(2-acetamidoethyl)tetrazol-5-yl]-2-sulfanylethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C52H46N10O6S3 — CID 173438462

About benzhydryl 3-[2-[1-(2-acetamidoethyl)tetrazol-5-yl]-2-sulfanylethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 3-[2-[1-(2-acetamidoethyl)tetrazol-5-yl]-2-sulfanylethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173438462) has the molecular formula C52H46N10O6S3 and a molecular weight of 1003.21 g/mol. Its IUPAC name is benzhydryl 3-[2-[1-(2-acetamidoethyl)tetrazol-5-yl]-2-sulfanylethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 3-[2-[1-(2-acetamidoethyl)tetrazol-5-yl]-2-sulfanylethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173438462
• Molecular Formula: C52H46N10O6S3
• Molecular Weight: 1003.21 g/mol
• Exact Mass: 1002.28
• IUPAC Name: benzhydryl 3-[2-[1-(2-acetamidoethyl)tetrazol-5-yl]-2-sulfanylethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=C(S)c3nnnn3CCNC(C)=O)CSC12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C52H46N10O6S3/c1-33(63)53-28-29-61-46(57-59-60-61)41(69)30-36-31-70-49-43(48(65)62(49)44(36)50(66)68-45(34-18-8-3-9-19-34)35-20-10-4-11-21-35)55-47(64)42(58-67-2)40-32-71-51(54-40)56-52(37-22-12-5-13-23-37,38-24-14-6-15-25-38)39-26-16-7-17-27-39/h3-27,30,32,43,45,49,69H,28-29,31H2,1-2H3,(H,53,63)(H,54,56)(H,55,64)
• InChIKey: IZCUHKKKSBVYLS-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 194.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.21
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-[2-[1-(2-acetamidoethyl)tetrazol-5-yl]-2-sulfanylethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 3-[2-[1-(2-acetamidoethyl)tetrazol-5-yl]-2-sulfanylethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173438462) is benzhydryl 3-[2-[1-(2-acetamidoethyl)tetrazol-5-yl]-2-sulfanylethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 3-[2-[1-(2-acetamidoethyl)tetrazol-5-yl]-2-sulfanylethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl 3-[2-[1-(2-acetamidoethyl)tetrazol-5-yl]-2-sulfanylethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=C(S)c3nnnn3CCNC(C)=O)CSC12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of benzhydryl 3-[2-[1-(2-acetamidoethyl)tetrazol-5-yl]-2-sulfanylethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is IZCUHKKKSBVYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N10O6S3/c1-33(63)53-28-29-61-46(57-59-60-61)41(69)30-36-31-70-49-43(48(65)62(49)44(36)50(66)68-45(34-18-8-3-9-19-34)35-20-10-4-11-21-35)55-47(64)42(58-67-2)40-32-71-51(54-40)56-52(37-22-12-5-13-23-37,38-24-14-6-15-25-38)39-26-16-7-17-27-39/h3-27,30,32,43,45,49,69H,28-29,31H2,1-2H3,(H,53,63)(H,54,56)(H,55,64).

What are the key properties of benzhydryl 3-[2-[1-(2-acetamidoethyl)tetrazol-5-yl]-2-sulfanylethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 3-[2-[1-(2-acetamidoethyl)tetrazol-5-yl]-2-sulfanylethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1003.21 g/mol, XLogP of 6.98, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 3-[2-[1-(2-acetamidoethyl)tetrazol-5-yl]-2-sulfanylethenyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173438462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).