benzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H30N2O5S — CID 154422763

IUPACbenzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2SC1NC(=O)COc1ccccc1
InChIInChI=1S/C31H30N2O5S/c1-20(2)27-28(31(36)38-29(21-12-6-3-7-13-21)22-14-8-4-9-15-22)33-25(35)18-26(33)39-30(27)32-24(34)19-37-23-16-10-5-11-17-23/h3-17,20,26,29-30H,18-19H2,1-2H3,(H,32,34)/t26-,30?/m1/s1
InChIKeyLFZAEOKOWAWKBQ-FIQOPJFZSA-N
MW542.66 g/mol
LogP5.06
Rot. Bonds9

About benzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154422763) has the molecular formula C31H30N2O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is benzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID154422763
Molecular FormulaC31H30N2O5S
Molecular Weight542.66 g/mol
Exact Mass542.19
IUPAC Namebenzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2SC1NC(=O)COc1ccccc1
InChIInChI=1S/C31H30N2O5S/c1-20(2)27-28(31(36)38-29(21-12-6-3-7-13-21)22-14-8-4-9-15-22)33-25(35)18-26(33)39-30(27)32-24(34)19-37-23-16-10-5-11-17-23/h3-17,20,26,29-30H,18-19H2,1-2H3,(H,32,34)/t26-,30?/m1/s1
InChIKeyLFZAEOKOWAWKBQ-FIQOPJFZSA-N
XLogP5.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

benzhydryl 3-methylsulfonyloxy-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 174274282
benzhydryl (6R)-3-ethyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14608925
benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54721855
benzhydryl (6S)-4-[[2-(3-aminophenyl)-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56617954
benzhydryl (6S)-3-[(4-fluorophenoxy)methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18659190
benzhydryl 3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 141141909
benzhydryl (5R,6S)-4-diazo-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54557635
benzhydryl (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;tris(1,5-diphenylpenta-1,4-dien-3-one)
CID 158220642
benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14525270
benzhydryl (6S,7R)-3-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70378211
[(2-phenoxyacetyl)amino] (6S)-3-diphenylphosphoryloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88660612
(6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide
CID 70522482

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 154422763) is benzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2SC1NC(=O)COc1ccccc1.
What is the InChIKey of benzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is LFZAEOKOWAWKBQ-FIQOPJFZSA-N. The full InChI is InChI=1S/C31H30N2O5S/c1-20(2)27-28(31(36)38-29(21-12-6-3-7-13-21)22-14-8-4-9-15-22)33-25(35)18-26(33)39-30(27)32-24(34)19-37-23-16-10-5-11-17-23/h3-17,20,26,29-30H,18-19H2,1-2H3,(H,32,34)/t26-,30?/m1/s1.
What are the key properties of benzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 542.66 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154422763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).