(4-methoxyphenyl)methyl (5R)-6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(2H-triazol-4-yl)propylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C40H36N4O7S — CID 67863744

IUPAC(4-methoxyphenyl)methyl (5R)-6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(2H-triazol-4-yl)propylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=CS[C@@H]3C(=C(CCOC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)c4cn[nH]n4)C(=O)N23)cc1
InChIInChI=1S/C40H36N4O7S/c1-47-30-15-9-26(10-16-30)24-50-39(46)35-25-52-38-36(37(45)44(35)38)33(34-23-41-43-42-34)21-22-51-40(27-7-5-4-6-8-27,28-11-17-31(48-2)18-12-28)29-13-19-32(49-3)20-14-29/h4-20,23,25,38H,21-22,24H2,1-3H3,(H,41,42,43)/t38-/m1/s1
InChIKeyFFNVHJHWSCSHQD-KXQOOQHDSA-N
MW716.82 g/mol
LogP6.48
Rot. Bonds14

About (4-methoxyphenyl)methyl (5R)-6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(2H-triazol-4-yl)propylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (5R)-6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(2H-triazol-4-yl)propylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 67863744) has the molecular formula C40H36N4O7S and a molecular weight of 716.82 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (5R)-6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(2H-triazol-4-yl)propylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (5R)-6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(2H-triazol-4-yl)propylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID67863744
Molecular FormulaC40H36N4O7S
Molecular Weight716.82 g/mol
Exact Mass716.23
IUPAC Name(4-methoxyphenyl)methyl (5R)-6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(2H-triazol-4-yl)propylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=CS[C@@H]3C(=C(CCOC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)c4cn[nH]n4)C(=O)N23)cc1
InChIInChI=1S/C40H36N4O7S/c1-47-30-15-9-26(10-16-30)24-50-39(46)35-25-52-38-36(37(45)44(35)38)33(34-23-41-43-42-34)21-22-51-40(27-7-5-4-6-8-27,28-11-17-31(48-2)18-12-28)29-13-19-32(49-3)20-14-29/h4-20,23,25,38H,21-22,24H2,1-3H3,(H,41,42,43)/t38-/m1/s1
InChIKeyFFNVHJHWSCSHQD-KXQOOQHDSA-N
XLogP6.48
TPSA125.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.82
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (5R)-6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(2H-triazol-4-yl)propylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (5R)-6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(2H-triazol-4-yl)propylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 67863744) is (4-methoxyphenyl)methyl (5R)-6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(2H-triazol-4-yl)propylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (5R)-6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(2H-triazol-4-yl)propylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (5R)-6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(2H-triazol-4-yl)propylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=CS[C@@H]3C(=C(CCOC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)c4cn[nH]n4)C(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (5R)-6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(2H-triazol-4-yl)propylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is FFNVHJHWSCSHQD-KXQOOQHDSA-N. The full InChI is InChI=1S/C40H36N4O7S/c1-47-30-15-9-26(10-16-30)24-50-39(46)35-25-52-38-36(37(45)44(35)38)33(34-23-41-43-42-34)21-22-51-40(27-7-5-4-6-8-27,28-11-17-31(48-2)18-12-28)29-13-19-32(49-3)20-14-29/h4-20,23,25,38H,21-22,24H2,1-3H3,(H,41,42,43)/t38-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (5R)-6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(2H-triazol-4-yl)propylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (5R)-6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(2H-triazol-4-yl)propylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 716.82 g/mol, XLogP of 6.48, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (5R)-6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(2H-triazol-4-yl)propylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 67863744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).