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

C38H35N5O8S2 — CID 88600575

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

1-ethoxycarbonyloxyethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88600575) has the molecular formula C38H35N5O8S2 and a molecular weight of 753.86 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-ethoxycarbonyloxyethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88600575
• Molecular Formula: C38H35N5O8S2
• Molecular Weight: 753.86 g/mol
• Exact Mass: 753.19
• IUPAC Name: 1-ethoxycarbonyloxyethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CC1=C(C(=O)OC(C)OC(=O)OCC)N2C(=O)C(NC(=O)/C(=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C38H35N5O8S2/c1-4-24-21-52-34-30(33(45)43(34)31(24)35(46)49-23(3)50-37(47)48-5-2)41-32(44)29(28-22-53-36(39)40-28)42-51-38(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h4,6-20,22-23,30,34H,1,5,21H2,2-3H3,(H2,39,40)(H,41,44)/b42-29-/t23?,30?,34-/m1/s1
• InChIKey: GOUVYQIQMHKTSE-QRHBCORJSA-N
• XLogP: 5.34
• TPSA: 171.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.86
LogP ≤ 5	5.34
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-ethoxycarbonyloxyethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 1-ethoxycarbonyloxyethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88600575) is 1-ethoxycarbonyloxyethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for 1-ethoxycarbonyloxyethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CC1=C(C(=O)OC(C)OC(=O)OCC)N2C(=O)C(NC(=O)/C(=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(N)n3)[C@H]2SC1.

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

The InChIKey is GOUVYQIQMHKTSE-QRHBCORJSA-N. The full InChI is InChI=1S/C38H35N5O8S2/c1-4-24-21-52-34-30(33(45)43(34)31(24)35(46)49-23(3)50-37(47)48-5-2)41-32(44)29(28-22-53-36(39)40-28)42-51-38(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h4,6-20,22-23,30,34H,1,5,21H2,2-3H3,(H2,39,40)(H,41,44)/b42-29-/t23?,30?,34-/m1/s1.

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

1-ethoxycarbonyloxyethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 753.86 g/mol, XLogP of 5.34, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxycarbonyloxyethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88600575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).