1-(2,2-dimethylpropanoyloxy)ethyl (6R,7R)-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C64H56N6O7S2 — CID 139682143

About 1-(2,2-dimethylpropanoyloxy)ethyl (6R,7R)-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-(2,2-dimethylpropanoyloxy)ethyl (6R,7R)-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139682143) has the molecular formula C64H56N6O7S2 and a molecular weight of 1085.32 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyloxy)ethyl (6R,7R)-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropanoyloxy)ethyl (6R,7R)-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139682143
• Molecular Formula: C64H56N6O7S2
• Molecular Weight: 1085.32 g/mol
• Exact Mass: 1084.37
• IUPAC Name: 1-(2,2-dimethylpropanoyloxy)ethyl (6R,7R)-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(OC(=O)C1=C(/C=C\c2cccnc2)CS[C@@H]2[C@H](NC(=O)C(=NOC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12)OC(=O)C(C)(C)C
• InChI: InChI=1S/C64H56N6O7S2/c1-43(76-60(74)62(2,3)4)75-59(73)55-45(38-37-44-24-23-39-65-40-44)41-78-58-54(57(72)70(55)58)67-56(71)53(69-77-64(49-31-17-8-18-32-49,50-33-19-9-20-34-50)51-35-21-10-22-36-51)52-42-79-61(66-52)68-63(46-25-11-5-12-26-46,47-27-13-6-14-28-47)48-29-15-7-16-30-48/h5-40,42-43,54,58H,41H2,1-4H3,(H,66,68)(H,67,71)/b38-37-,69-53?/t43?,54-,58-/m1/s1
• InChIKey: HSYCRSVSXJSXGF-MDSZVMAXSA-N
• XLogP: 11.50
• TPSA: 161.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.32
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_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 1-(2,2-dimethylpropanoyloxy)ethyl (6R,7R)-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl (6R,7R)-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139682143) is 1-(2,2-dimethylpropanoyloxy)ethyl (6R,7R)-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 1-(2,2-dimethylpropanoyloxy)ethyl (6R,7R)-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 1-(2,2-dimethylpropanoyloxy)ethyl (6R,7R)-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(OC(=O)C1=C(/C=C\c2cccnc2)CS[C@@H]2[C@H](NC(=O)C(=NOC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12)OC(=O)C(C)(C)C.

What is the InChIKey of 1-(2,2-dimethylpropanoyloxy)ethyl (6R,7R)-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HSYCRSVSXJSXGF-MDSZVMAXSA-N. The full InChI is InChI=1S/C64H56N6O7S2/c1-43(76-60(74)62(2,3)4)75-59(73)55-45(38-37-44-24-23-39-65-40-44)41-78-58-54(57(72)70(55)58)67-56(71)53(69-77-64(49-31-17-8-18-32-49,50-33-19-9-20-34-50)51-35-21-10-22-36-51)52-42-79-61(66-52)68-63(46-25-11-5-12-26-46,47-27-13-6-14-28-47)48-29-15-7-16-30-48/h5-40,42-43,54,58H,41H2,1-4H3,(H,66,68)(H,67,71)/b38-37-,69-53?/t43?,54-,58-/m1/s1.

What are the key properties of 1-(2,2-dimethylpropanoyloxy)ethyl (6R,7R)-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

1-(2,2-dimethylpropanoyloxy)ethyl (6R,7R)-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1085.32 g/mol, XLogP of 11.50, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropanoyloxy)ethyl (6R,7R)-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139682143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).