benzhydryl (7S)-7-[[(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C55H49ClN6O6S — CID 58430369

About benzhydryl (7S)-7-[[(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (7S)-7-[[(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 58430369) has the molecular formula C55H49ClN6O6S and a molecular weight of 957.55 g/mol. Its IUPAC name is benzhydryl (7S)-7-[[(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (7S)-7-[[(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 58430369
• Molecular Formula: C55H49ClN6O6S
• Molecular Weight: 957.55 g/mol
• Exact Mass: 956.31
• IUPAC Name: benzhydryl (7S)-7-[[(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(/C=C4\CCN([C@@H]5CCNC5)C4=O)CCC23)c(Cl)s1
• InChI: InChI=1S/C55H49ClN6O6S/c1-35-58-46(50(56)69-35)47(60-68-55(40-21-11-4-12-22-40,41-23-13-5-14-24-41)42-25-15-6-16-26-42)51(63)59-45-44-28-27-38(33-39-30-32-61(52(39)64)43-29-31-57-34-43)48(62(44)53(45)65)54(66)67-49(36-17-7-2-8-18-36)37-19-9-3-10-20-37/h2-26,33,43-45,49,57H,27-32,34H2,1H3,(H,59,63)/b39-33+,60-47-/t43-,44?,45+/m1/s1
• InChIKey: QLCHPEHATOFAQS-ZGKUZGKLSA-N
• XLogP: 8.41
• TPSA: 142.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.55
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (7S)-7-[[(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (7S)-7-[[(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 58430369) is benzhydryl (7S)-7-[[(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (7S)-7-[[(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (7S)-7-[[(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(/C=C4\CCN([C@@H]5CCNC5)C4=O)CCC23)c(Cl)s1.

What is the InChIKey of benzhydryl (7S)-7-[[(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is QLCHPEHATOFAQS-ZGKUZGKLSA-N. The full InChI is InChI=1S/C55H49ClN6O6S/c1-35-58-46(50(56)69-35)47(60-68-55(40-21-11-4-12-22-40,41-23-13-5-14-24-41)42-25-15-6-16-26-42)51(63)59-45-44-28-27-38(33-39-30-32-61(52(39)64)43-29-31-57-34-43)48(62(44)53(45)65)54(66)67-49(36-17-7-2-8-18-36)37-19-9-3-10-20-37/h2-26,33,43-45,49,57H,27-32,34H2,1H3,(H,59,63)/b39-33+,60-47-/t43-,44?,45+/m1/s1.

What are the key properties of benzhydryl (7S)-7-[[(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (7S)-7-[[(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 957.55 g/mol, XLogP of 8.41, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (7S)-7-[[(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 58430369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).