methyl (6R)-3-benzyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C34H30N2O3S — CID 131710044

IUPACmethyl (6R)-3-benzyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Cc2ccccc2)CS[C@@H]2C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N12
InChIInChI=1S/C34H30N2O3S/c1-39-33(38)30-25(22-24-14-6-2-7-15-24)23-40-32-29(31(37)36(30)32)35-34(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,29,32,35H,22-23H2,1H3/t29?,32-/m1/s1
InChIKeyHFQADCDGXIDNCU-CUPMVOCTSA-N
MW546.69 g/mol
LogP5.52
Rot. Bonds8

About methyl (6R)-3-benzyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6R)-3-benzyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131710044) has the molecular formula C34H30N2O3S and a molecular weight of 546.69 g/mol. Its IUPAC name is methyl (6R)-3-benzyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-benzyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID131710044
Molecular FormulaC34H30N2O3S
Molecular Weight546.69 g/mol
Exact Mass546.20
IUPAC Namemethyl (6R)-3-benzyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Cc2ccccc2)CS[C@@H]2C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N12
InChIInChI=1S/C34H30N2O3S/c1-39-33(38)30-25(22-24-14-6-2-7-15-24)23-40-32-29(31(37)36(30)32)35-34(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,29,32,35H,22-23H2,1H3/t29?,32-/m1/s1
InChIKeyHFQADCDGXIDNCU-CUPMVOCTSA-N
XLogP5.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl (6R)-3-benzyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

methyl (6R)-7-benzamido-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69008958
methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69008022
methyl (6R,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12784164
(6S,7R)-3-(3-amino-3-oxoprop-1-enyl)sulfanyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57088721
methoxymethylbenzene;methyl (6R,7R)-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 142189010
methyl (6R,7R)-3-(iodomethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88711973
(4-methoxyphenyl)methyl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22838419
tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131710421
methyl (6S,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54394615
(3,5-dimethoxyphenyl)methyl (6S)-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54463447
benzyl (6R,7R)-3-methyl-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 25011656
phenyl 3-(iodomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 174956746

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-benzyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (6R)-3-benzyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131710044) is methyl (6R)-3-benzyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (6R)-3-benzyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (6R)-3-benzyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(Cc2ccccc2)CS[C@@H]2C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N12.
What is the InChIKey of methyl (6R)-3-benzyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is HFQADCDGXIDNCU-CUPMVOCTSA-N. The full InChI is InChI=1S/C34H30N2O3S/c1-39-33(38)30-25(22-24-14-6-2-7-15-24)23-40-32-29(31(37)36(30)32)35-34(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,29,32,35H,22-23H2,1H3/t29?,32-/m1/s1.
What are the key properties of methyl (6R)-3-benzyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
methyl (6R)-3-benzyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 546.69 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-benzyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131710044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).