[(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2Z)-2-hydroxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate

C50H44N6O8S2 — CID 11766322

About [(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2Z)-2-hydroxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate

[(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2Z)-2-hydroxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate (PubChem CID 11766322) has the molecular formula C50H44N6O8S2 and a molecular weight of 921.07 g/mol. Its IUPAC name is [(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2Z)-2-hydroxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2Z)-2-hydroxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate
• PubChem CID: 11766322
• Molecular Formula: C50H44N6O8S2
• Molecular Weight: 921.07 g/mol
• Exact Mass: 920.27
• IUPAC Name: [(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2Z)-2-hydroxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate
• SMILES: O=C(OC(c1ccccc1)c1ccccc1)C1=C(COC(=O)N2CCOCC2)CS[C@@H]2[C@H](NC(=O)/C(=N\O)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12
• InChI: InChI=1S/C50H44N6O8S2/c57-44(40(54-61)39-32-66-48(51-39)53-50(36-20-10-3-11-21-36,37-22-12-4-13-23-37)38-24-14-5-15-25-38)52-41-45(58)56-42(35(31-65-46(41)56)30-63-49(60)55-26-28-62-29-27-55)47(59)64-43(33-16-6-1-7-17-33)34-18-8-2-9-19-34/h1-25,32,41,43,46,61H,26-31H2,(H,51,53)(H,52,57)/b54-40-/t41-,46-/m1/s1
• InChIKey: AXSNTVXIVAZBLG-FVBDHWPUSA-N
• XLogP: 7.18
• TPSA: 171.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.07
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 [(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2Z)-2-hydroxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate?

The IUPAC name of [(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2Z)-2-hydroxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate (CID 11766322) is [(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2Z)-2-hydroxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate.

What is the SMILES notation for [(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2Z)-2-hydroxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate?

The canonical SMILES for [(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2Z)-2-hydroxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)C1=C(COC(=O)N2CCOCC2)CS[C@@H]2[C@H](NC(=O)/C(=N\O)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12.

What is the InChIKey of [(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2Z)-2-hydroxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate?

The InChIKey is AXSNTVXIVAZBLG-FVBDHWPUSA-N. The full InChI is InChI=1S/C50H44N6O8S2/c57-44(40(54-61)39-32-66-48(51-39)53-50(36-20-10-3-11-21-36,37-22-12-4-13-23-37)38-24-14-5-15-25-38)52-41-45(58)56-42(35(31-65-46(41)56)30-63-49(60)55-26-28-62-29-27-55)47(59)64-43(33-16-6-1-7-17-33)34-18-8-2-9-19-34/h1-25,32,41,43,46,61H,26-31H2,(H,51,53)(H,52,57)/b54-40-/t41-,46-/m1/s1.

What are the key properties of [(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2Z)-2-hydroxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate?

[(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2Z)-2-hydroxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate has a molecular weight of 921.07 g/mol, XLogP of 7.18, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,7R)-2-benzhydryloxycarbonyl-7-[[(2Z)-2-hydroxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate is sourced from PubChem (CID 11766322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).