methyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C34H33NO5S — CID 68822085

IUPACmethyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCSc1ccc(-c2cccc(-c3cccc4c3oc3ccccc34)c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H33NO5S/c1-34(2,3)40-33(37)35-29(32(36)38-4)19-20-41-25-17-15-22(16-18-25)23-9-7-10-24(21-23)26-12-8-13-28-27-11-5-6-14-30(27)39-31(26)28/h5-18,21,29H,19-20H2,1-4H3,(H,35,37)
InChIKeyGFSRSTJSLFKCQM-UHFFFAOYSA-N
MW567.71 g/mol
LogP8.47
Rot. Bonds8

About methyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 68822085) has the molecular formula C34H33NO5S and a molecular weight of 567.71 g/mol. Its IUPAC name is methyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID68822085
Molecular FormulaC34H33NO5S
Molecular Weight567.71 g/mol
Exact Mass567.21
IUPAC Namemethyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCSc1ccc(-c2cccc(-c3cccc4c3oc3ccccc34)c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H33NO5S/c1-34(2,3)40-33(37)35-29(32(36)38-4)19-20-41-25-17-15-22(16-18-25)23-9-7-10-24(21-23)26-12-8-13-28-27-11-5-6-14-30(27)39-31(26)28/h5-18,21,29H,19-20H2,1-4H3,(H,35,37)
InChIKeyGFSRSTJSLFKCQM-UHFFFAOYSA-N
XLogP8.47
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.71
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid
CID 150516724
(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 69205451
4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 68820742
3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11671342
methyl 3-[[3-[3-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 143232229
methyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 4598855
methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132522481
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207
3-[[4-(3-tert-butyl-4-dibenzofuran-4-ylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11650333
4-[3-[bis[4-[3-(4-methylphenyl)phenyl]phenyl]methyl]phenyl]dibenzofuran
CID 59136862
methyl 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10620645
3-dibenzofuran-3-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70243594

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 68822085) is methyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(CCSc1ccc(-c2cccc(-c3cccc4c3oc3ccccc34)c2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is GFSRSTJSLFKCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO5S/c1-34(2,3)40-33(37)35-29(32(36)38-4)19-20-41-25-17-15-22(16-18-25)23-9-7-10-24(21-23)26-12-8-13-28-27-11-5-6-14-30(27)39-31(26)28/h5-18,21,29H,19-20H2,1-4H3,(H,35,37).
What are the key properties of methyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 567.71 g/mol, XLogP of 8.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 68822085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).