1-cyclohexyloxycarbonyloxyethyl (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

C47H44N6O8S2 — CID 139682154

About 1-cyclohexyloxycarbonyloxyethyl (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-cyclohexyloxycarbonyloxyethyl (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 139682154) has the molecular formula C47H44N6O8S2 and a molecular weight of 885.04 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl (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-cyclohexyloxycarbonyloxyethyl (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: 139682154
• Molecular Formula: C47H44N6O8S2
• Molecular Weight: 885.04 g/mol
• Exact Mass: 884.27
• IUPAC Name: 1-cyclohexyloxycarbonyloxyethyl (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)OC1CCCCC1)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/C47H44N6O8S2/c1-30(59-46(57)60-36-22-12-5-13-23-36)58-44(56)40-32(25-24-31-15-14-26-49-27-31)28-62-43-39(42(55)53(40)43)51-41(54)38(37-29-63-45(48)50-37)52-61-47(33-16-6-2-7-17-33,34-18-8-3-9-19-34)35-20-10-4-11-21-35/h2-4,6-11,14-21,24-27,29-30,36,39,43H,5,12-13,22-23,28H2,1H3,(H2,48,50)(H,51,54)/b25-24-,52-38?/t30?,39-,43-/m1/s1
• InChIKey: PRQXQLVUPLFVSQ-ZEZJAWANSA-N
• XLogP: 7.58
• TPSA: 184.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.04
LogP ≤ 5	7.58
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-cyclohexyloxycarbonyloxyethyl (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-cyclohexyloxycarbonyloxyethyl (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 139682154) is 1-cyclohexyloxycarbonyloxyethyl (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-cyclohexyloxycarbonyloxyethyl (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-cyclohexyloxycarbonyloxyethyl (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)OC1CCCCC1)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-cyclohexyloxycarbonyloxyethyl (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 PRQXQLVUPLFVSQ-ZEZJAWANSA-N. The full InChI is InChI=1S/C47H44N6O8S2/c1-30(59-46(57)60-36-22-12-5-13-23-36)58-44(56)40-32(25-24-31-15-14-26-49-27-31)28-62-43-39(42(55)53(40)43)51-41(54)38(37-29-63-45(48)50-37)52-61-47(33-16-6-2-7-17-33,34-18-8-3-9-19-34)35-20-10-4-11-21-35/h2-4,6-11,14-21,24-27,29-30,36,39,43H,5,12-13,22-23,28H2,1H3,(H2,48,50)(H,51,54)/b25-24-,52-38?/t30?,39-,43-/m1/s1.

What are the key properties of 1-cyclohexyloxycarbonyloxyethyl (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-cyclohexyloxycarbonyloxyethyl (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 885.04 g/mol, XLogP of 7.58, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyloxycarbonyloxyethyl (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 139682154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).