benzhydryl (4R,6R)-4-methyl-3-[(E)-1-morpholin-4-ylethoxyiminomethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C34H36N4O6S2 — CID 88716183

IUPACbenzhydryl (4R,6R)-4-methyl-3-[(E)-1-morpholin-4-ylethoxyiminomethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(O/N=C/C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2S[C@@H]1C)N1CCOCC1
InChIInChI=1S/C34H36N4O6S2/c1-22-27(21-35-44-23(2)37-15-17-42-18-16-37)30(34(41)43-31(24-10-5-3-6-11-24)25-12-7-4-8-13-25)38-32(40)29(33(38)46-22)36-28(39)20-26-14-9-19-45-26/h3-14,19,21-23,29,31,33H,15-18,20H2,1-2H3,(H,36,39)/b35-21+/t22-,23?,29?,33-/m1/s1
InChIKeyDLBFHGZUYBYDMV-RHVUZHENSA-N
MW660.82 g/mol
LogP4.35
Rot. Bonds11

About benzhydryl (4R,6R)-4-methyl-3-[(E)-1-morpholin-4-ylethoxyiminomethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (4R,6R)-4-methyl-3-[(E)-1-morpholin-4-ylethoxyiminomethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88716183) has the molecular formula C34H36N4O6S2 and a molecular weight of 660.82 g/mol. Its IUPAC name is benzhydryl (4R,6R)-4-methyl-3-[(E)-1-morpholin-4-ylethoxyiminomethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (4R,6R)-4-methyl-3-[(E)-1-morpholin-4-ylethoxyiminomethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID88716183
Molecular FormulaC34H36N4O6S2
Molecular Weight660.82 g/mol
Exact Mass660.21
IUPAC Namebenzhydryl (4R,6R)-4-methyl-3-[(E)-1-morpholin-4-ylethoxyiminomethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(O/N=C/C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2S[C@@H]1C)N1CCOCC1
InChIInChI=1S/C34H36N4O6S2/c1-22-27(21-35-44-23(2)37-15-17-42-18-16-37)30(34(41)43-31(24-10-5-3-6-11-24)25-12-7-4-8-13-25)38-32(40)29(33(38)46-22)36-28(39)20-26-14-9-19-45-26/h3-14,19,21-23,29,31,33H,15-18,20H2,1-2H3,(H,36,39)/b35-21+/t22-,23?,29?,33-/m1/s1
InChIKeyDLBFHGZUYBYDMV-RHVUZHENSA-N
XLogP4.35
TPSA109.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.82
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzhydryl (4R,6R)-4-methyl-3-[(E)-1-morpholin-4-ylethoxyiminomethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate
CID 10100578
benzhydryl (6R)-3-[[(2-ethoxy-2-oxoethyl)hydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131711156
benzhydryl (6S,7R)-3-(2-methylpropanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57312002
benzhydryl 3-[(E)-2-acetyloxyethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 20514893
benzhydryl (6S)-8-oxo-3-pyrrolidin-1-yl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54083715
benzhydryl (6R)-3-(methoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70635455
benzhydryl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54508602
benzhydryl (6S,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57254863
benzhydryl (6S)-3-(methoxycarbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54336506
benzhydryl (6S)-3-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54165149
benzhydryl (6R)-8-oxo-3-propanoylperoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88818870
2-O-benzhydryl 3-O-propyl (6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 131710156

Frequently Asked Questions

What is the IUPAC name of benzhydryl (4R,6R)-4-methyl-3-[(E)-1-morpholin-4-ylethoxyiminomethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (4R,6R)-4-methyl-3-[(E)-1-morpholin-4-ylethoxyiminomethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88716183) is benzhydryl (4R,6R)-4-methyl-3-[(E)-1-morpholin-4-ylethoxyiminomethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (4R,6R)-4-methyl-3-[(E)-1-morpholin-4-ylethoxyiminomethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (4R,6R)-4-methyl-3-[(E)-1-morpholin-4-ylethoxyiminomethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(O/N=C/C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2S[C@@H]1C)N1CCOCC1.
What is the InChIKey of benzhydryl (4R,6R)-4-methyl-3-[(E)-1-morpholin-4-ylethoxyiminomethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is DLBFHGZUYBYDMV-RHVUZHENSA-N. The full InChI is InChI=1S/C34H36N4O6S2/c1-22-27(21-35-44-23(2)37-15-17-42-18-16-37)30(34(41)43-31(24-10-5-3-6-11-24)25-12-7-4-8-13-25)38-32(40)29(33(38)46-22)36-28(39)20-26-14-9-19-45-26/h3-14,19,21-23,29,31,33H,15-18,20H2,1-2H3,(H,36,39)/b35-21+/t22-,23?,29?,33-/m1/s1.
What are the key properties of benzhydryl (4R,6R)-4-methyl-3-[(E)-1-morpholin-4-ylethoxyiminomethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (4R,6R)-4-methyl-3-[(E)-1-morpholin-4-ylethoxyiminomethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 660.82 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (4R,6R)-4-methyl-3-[(E)-1-morpholin-4-ylethoxyiminomethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88716183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).