benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(2-oxooxolan-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C50H41N5O7S2 — CID 57031848

About benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(2-oxooxolan-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(2-oxooxolan-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57031848) has the molecular formula C50H41N5O7S2 and a molecular weight of 888.04 g/mol. Its IUPAC name is benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(2-oxooxolan-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(2-oxooxolan-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 57031848
• Molecular Formula: C50H41N5O7S2
• Molecular Weight: 888.04 g/mol
• Exact Mass: 887.24
• IUPAC Name: benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(2-oxooxolan-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=C3CCOC3=O)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C50H41N5O7S2/c1-60-54-40(39-31-64-49(51-39)53-50(36-21-11-4-12-22-36,37-23-13-5-14-24-37)38-25-15-6-16-26-38)44(56)52-41-45(57)55-42(35(30-63-46(41)55)29-34-27-28-61-47(34)58)48(59)62-43(32-17-7-2-8-18-32)33-19-9-3-10-20-33/h2-26,29,31,41,43,46H,27-28,30H2,1H3,(H,51,53)(H,52,56)/t41-,46+/m1/s1
• InChIKey: FWEORKWJLMXXSV-AGTKMYHESA-N
• XLogP: 7.76
• TPSA: 148.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.04
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 (6S,7R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(2-oxooxolan-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(2-oxooxolan-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57031848) is benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(2-oxooxolan-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(2-oxooxolan-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(2-oxooxolan-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=C3CCOC3=O)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(2-oxooxolan-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FWEORKWJLMXXSV-AGTKMYHESA-N. The full InChI is InChI=1S/C50H41N5O7S2/c1-60-54-40(39-31-64-49(51-39)53-50(36-21-11-4-12-22-36,37-23-13-5-14-24-37)38-25-15-6-16-26-38)44(56)52-41-45(57)55-42(35(30-63-46(41)55)29-34-27-28-61-47(34)58)48(59)62-43(32-17-7-2-8-18-32)33-19-9-3-10-20-33/h2-26,29,31,41,43,46H,27-28,30H2,1H3,(H,51,53)(H,52,56)/t41-,46+/m1/s1.

What are the key properties of benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(2-oxooxolan-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(2-oxooxolan-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 888.04 g/mol, XLogP of 7.76, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(2-oxooxolan-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57031848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).