1-(2-methylpropoxycarbonyloxy)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

C64H56N6O8S2 — CID 139682195

About 1-(2-methylpropoxycarbonyloxy)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-methylpropoxycarbonyloxy)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 139682195) has the molecular formula C64H56N6O8S2 and a molecular weight of 1101.32 g/mol. Its IUPAC name is 1-(2-methylpropoxycarbonyloxy)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-methylpropoxycarbonyloxy)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: 139682195
• Molecular Formula: C64H56N6O8S2
• Molecular Weight: 1101.32 g/mol
• Exact Mass: 1100.36
• IUPAC Name: 1-(2-methylpropoxycarbonyloxy)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(C)COC(=O)OC(C)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
• InChI: InChI=1S/C64H56N6O8S2/c1-43(2)40-75-62(74)77-44(3)76-60(73)56-46(37-36-45-23-22-38-65-39-45)41-79-59-55(58(72)70(56)59)67-57(71)54(69-78-64(50-30-16-7-17-31-50,51-32-18-8-19-33-51)52-34-20-9-21-35-52)53-42-80-61(66-53)68-63(47-24-10-4-11-25-47,48-26-12-5-13-27-48)49-28-14-6-15-29-49/h4-39,42-44,55,59H,40-41H2,1-3H3,(H,66,68)(H,67,71)/b37-36-,69-54?/t44?,55-,59-/m1/s1
• InChIKey: PLGSGDWSWAJBTI-AJHIMDIRSA-N
• XLogP: 11.72
• TPSA: 170.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.32
LogP ≤ 5	11.72
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-methylpropoxycarbonyloxy)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-methylpropoxycarbonyloxy)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 139682195) is 1-(2-methylpropoxycarbonyloxy)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-methylpropoxycarbonyloxy)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-methylpropoxycarbonyloxy)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(C)COC(=O)OC(C)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.

What is the InChIKey of 1-(2-methylpropoxycarbonyloxy)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 PLGSGDWSWAJBTI-AJHIMDIRSA-N. The full InChI is InChI=1S/C64H56N6O8S2/c1-43(2)40-75-62(74)77-44(3)76-60(73)56-46(37-36-45-23-22-38-65-39-45)41-79-59-55(58(72)70(56)59)67-57(71)54(69-78-64(50-30-16-7-17-31-50,51-32-18-8-19-33-51)52-34-20-9-21-35-52)53-42-80-61(66-53)68-63(47-24-10-4-11-25-47,48-26-12-5-13-27-48)49-28-14-6-15-29-49/h4-39,42-44,55,59H,40-41H2,1-3H3,(H,66,68)(H,67,71)/b37-36-,69-54?/t44?,55-,59-/m1/s1.

What are the key properties of 1-(2-methylpropoxycarbonyloxy)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-methylpropoxycarbonyloxy)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 1101.32 g/mol, XLogP of 11.72, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropoxycarbonyloxy)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 139682195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).