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

C46H44N6O8S2 — CID 139682191

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

1-(2,2-dimethylpropoxycarbonyloxy)ethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139682191) has the molecular formula C46H44N6O8S2 and a molecular weight of 873.03 g/mol. Its IUPAC name is 1-(2,2-dimethylpropoxycarbonyloxy)ethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropoxycarbonyloxy)ethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139682191
• Molecular Formula: C46H44N6O8S2
• Molecular Weight: 873.03 g/mol
• Exact Mass: 872.27
• IUPAC Name: 1-(2,2-dimethylpropoxycarbonyloxy)ethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(OC(=O)OCC(C)(C)C)OC(=O)C1=C(/C=C\c2cccnc2)CS[C@@H]2[C@H](NC(=O)C(=NOC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C46H44N6O8S2/c1-29(59-44(56)57-28-45(2,3)4)58-42(55)38-31(23-22-30-15-14-24-48-25-30)26-61-41-37(40(54)52(38)41)50-39(53)36(35-27-62-43(47)49-35)51-60-46(32-16-8-5-9-17-32,33-18-10-6-11-19-33)34-20-12-7-13-21-34/h5-25,27,29,37,41H,26,28H2,1-4H3,(H2,47,49)(H,50,53)/b23-22-,51-36?/t29?,37-,41-/m1/s1
• InChIKey: TWQADQIUGOXZHI-ILNFLLBJSA-N
• XLogP: 7.29
• TPSA: 184.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.03
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 1-(2,2-dimethylpropoxycarbonyloxy)ethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139682191) is 1-(2,2-dimethylpropoxycarbonyloxy)ethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

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

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

The InChIKey is TWQADQIUGOXZHI-ILNFLLBJSA-N. The full InChI is InChI=1S/C46H44N6O8S2/c1-29(59-44(56)57-28-45(2,3)4)58-42(55)38-31(23-22-30-15-14-24-48-25-30)26-61-41-37(40(54)52(38)41)50-39(53)36(35-27-62-43(47)49-35)51-60-46(32-16-8-5-9-17-32,33-18-10-6-11-19-33)34-20-12-7-13-21-34/h5-25,27,29,37,41H,26,28H2,1-4H3,(H2,47,49)(H,50,53)/b23-22-,51-36?/t29?,37-,41-/m1/s1.

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

1-(2,2-dimethylpropoxycarbonyloxy)ethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 873.03 g/mol, XLogP of 7.29, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropoxycarbonyloxy)ethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139682191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).