benzhydryl (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C54H50N6O10S4 — CID 139702091

About benzhydryl (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139702091) has the molecular formula C54H50N6O10S4 and a molecular weight of 1071.29 g/mol. Its IUPAC name is benzhydryl (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139702091
• Molecular Formula: C54H50N6O10S4
• Molecular Weight: 1071.29 g/mol
• Exact Mass: 1070.25
• IUPAC Name: benzhydryl (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(S/C=C\CS(=O)(=O)CC(N)=O)CS[C@H]23)cs1
• InChI: InChI=1S/C54H50N6O10S4/c1-53(2,3)69-52(65)58-51-56-40(32-73-51)43(59-70-54(37-24-13-6-14-25-37,38-26-15-7-16-27-38)39-28-17-8-18-29-39)47(62)57-44-48(63)60-45(41(33-72-49(44)60)71-30-19-31-74(66,67)34-42(55)61)50(64)68-46(35-20-9-4-10-21-35)36-22-11-5-12-23-36/h4-30,32,44,46,49H,31,33-34H2,1-3H3,(H2,55,61)(H,57,62)(H,56,58,65)/b30-19-,59-43-/t44?,49-/m1/s1
• InChIKey: IUUQTTDQMBVZCQ-LEBNUBKBSA-N
• XLogP: 8.29
• TPSA: 225.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.29
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 benzhydryl (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139702091) is benzhydryl (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(S/C=C\CS(=O)(=O)CC(N)=O)CS[C@H]23)cs1.

What is the InChIKey of benzhydryl (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is IUUQTTDQMBVZCQ-LEBNUBKBSA-N. The full InChI is InChI=1S/C54H50N6O10S4/c1-53(2,3)69-52(65)58-51-56-40(32-73-51)43(59-70-54(37-24-13-6-14-25-37,38-26-15-7-16-27-38)39-28-17-8-18-29-39)47(62)57-44-48(63)60-45(41(33-72-49(44)60)71-30-19-31-74(66,67)34-42(55)61)50(64)68-46(35-20-9-4-10-21-35)36-22-11-5-12-23-36/h4-30,32,44,46,49H,31,33-34H2,1-3H3,(H2,55,61)(H,57,62)(H,56,58,65)/b30-19-,59-43-/t44?,49-/m1/s1.

What are the key properties of benzhydryl (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1071.29 g/mol, XLogP of 8.29, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139702091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).