4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C33H29NO6S — CID 68820742

IUPAC4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C(CSCc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C33H29NO6S/c1-39-33(38)28(34-30(35)17-18-31(36)37)20-41-19-21-9-11-22(12-10-21)23-13-15-24(16-14-23)25-6-4-7-27-26-5-2-3-8-29(26)40-32(25)27/h2-16,28H,17-20H2,1H3,(H,34,35)(H,36,37)
InChIKeyQGPWZHXCWUSJRA-UHFFFAOYSA-N
MW567.66 g/mol
LogP6.68
Rot. Bonds11

About 4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 68820742) has the molecular formula C33H29NO6S and a molecular weight of 567.66 g/mol. Its IUPAC name is 4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID68820742
Molecular FormulaC33H29NO6S
Molecular Weight567.66 g/mol
Exact Mass567.17
IUPAC Name4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C(CSCc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C33H29NO6S/c1-39-33(38)28(34-30(35)17-18-31(36)37)20-41-19-21-9-11-22(12-10-21)23-13-15-24(16-14-23)25-6-4-7-27-26-5-2-3-8-29(26)40-32(25)27/h2-16,28H,17-20H2,1H3,(H,34,35)(H,36,37)
InChIKeyQGPWZHXCWUSJRA-UHFFFAOYSA-N
XLogP6.68
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.66
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 68820742) is 4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)C(CSCc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is QGPWZHXCWUSJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO6S/c1-39-33(38)28(34-30(35)17-18-31(36)37)20-41-19-21-9-11-22(12-10-21)23-13-15-24(16-14-23)25-6-4-7-27-26-5-2-3-8-29(26)40-32(25)27/h2-16,28H,17-20H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 567.66 g/mol, XLogP of 6.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 68820742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).