benzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C32H32N2O4S — CID 67833347

IUPACbenzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(=O)N(c1ccccc1)C1C(=O)N2CC(C=C(C)C)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12
InChIInChI=1S/C32H32N2O4S/c1-22(2)19-32(31(37)38-28(24-13-7-4-8-14-24)25-15-9-5-10-16-25)20-33-29(36)27(30(33)39-21-32)34(23(3)35)26-17-11-6-12-18-26/h4-19,27-28,30H,20-21H2,1-3H3/t27?,30-,32?/m1/s1
InChIKeyIYTQLZABYNEBLV-CPFODVRMSA-N
MW540.69 g/mol
LogP5.61
Rot. Bonds7

About benzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 67833347) has the molecular formula C32H32N2O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is benzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID67833347
Molecular FormulaC32H32N2O4S
Molecular Weight540.69 g/mol
Exact Mass540.21
IUPAC Namebenzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(=O)N(c1ccccc1)C1C(=O)N2CC(C=C(C)C)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12
InChIInChI=1S/C32H32N2O4S/c1-22(2)19-32(31(37)38-28(24-13-7-4-8-14-24)25-15-9-5-10-16-25)20-33-29(36)27(30(33)39-21-32)34(23(3)35)26-17-11-6-12-18-26/h4-19,27-28,30H,20-21H2,1-3H3/t27?,30-,32?/m1/s1
InChIKeyIYTQLZABYNEBLV-CPFODVRMSA-N
XLogP5.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzhydryl (6R)-7-(N-acetylanilino)-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70350920
benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[(2-ethoxy-2-oxoethyl)hydrazinylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70617230
benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70617444
benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88843515
benzhydryl (6R)-3-carbonochloridoyl-7-(4-chloro-N-ethanethioylanilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88819023
benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-(1-phenylmethoxyethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70617674
benzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 67939127
benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70396610
(6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70635825
benzhydryl (6R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70524239
benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70387878
tert-butyl (6R)-7-[acetyloxy-(2-chloro-2-phenylacetyl)amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88723183

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of benzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 67833347) is benzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for benzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for benzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(=O)N(c1ccccc1)C1C(=O)N2CC(C=C(C)C)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12.
What is the InChIKey of benzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is IYTQLZABYNEBLV-CPFODVRMSA-N. The full InChI is InChI=1S/C32H32N2O4S/c1-22(2)19-32(31(37)38-28(24-13-7-4-8-14-24)25-15-9-5-10-16-25)20-33-29(36)27(30(33)39-21-32)34(23(3)35)26-17-11-6-12-18-26/h4-19,27-28,30H,20-21H2,1-3H3/t27?,30-,32?/m1/s1.
What are the key properties of benzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
benzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 540.69 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 67833347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).