[6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoate

C39H33NO7S2 — CID 23254077

IUPAC[6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoate
SMILESCOC(=O)SSc1cccc2c1oc1c(OC(=O)C(Cc3ccccc3)NC(=O)OC(C)(C)c3ccc(-c4ccccc4)cc3)cccc12
InChIInChI=1S/C39H33NO7S2/c1-39(2,28-22-20-27(21-23-28)26-14-8-5-9-15-26)47-37(42)40-31(24-25-12-6-4-7-13-25)36(41)45-32-18-10-16-29-30-17-11-19-33(35(30)46-34(29)32)48-49-38(43)44-3/h4-23,31H,24H2,1-3H3,(H,40,42)
InChIKeyUIRJQGKJWXPFNL-UHFFFAOYSA-N
MW691.83 g/mol
LogP9.94
Rot. Bonds10

About [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoate

[6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoate (PubChem CID 23254077) has the molecular formula C39H33NO7S2 and a molecular weight of 691.83 g/mol. Its IUPAC name is [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoate.

Molecular Properties

Compound Name[6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoate
PubChem CID23254077
Molecular FormulaC39H33NO7S2
Molecular Weight691.83 g/mol
Exact Mass691.17
IUPAC Name[6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoate
SMILESCOC(=O)SSc1cccc2c1oc1c(OC(=O)C(Cc3ccccc3)NC(=O)OC(C)(C)c3ccc(-c4ccccc4)cc3)cccc12
InChIInChI=1S/C39H33NO7S2/c1-39(2,28-22-20-27(21-23-28)26-14-8-5-9-15-26)47-37(42)40-31(24-25-12-6-4-7-13-25)36(41)45-32-18-10-16-29-30-17-11-19-33(35(30)46-34(29)32)48-49-38(43)44-3/h4-23,31H,24H2,1-3H3,(H,40,42)
InChIKeyUIRJQGKJWXPFNL-UHFFFAOYSA-N
XLogP9.94
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.83
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23254073
(2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid
CID 13391242
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 44722127
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[(2S)-1-naphthalen-1-yl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 173331106
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
CID 102146078
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400

Frequently Asked Questions

What is the IUPAC name of [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoate?
The IUPAC name of [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoate (CID 23254077) is [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoate.
What is the SMILES notation for [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoate?
The canonical SMILES for [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoate is COC(=O)SSc1cccc2c1oc1c(OC(=O)C(Cc3ccccc3)NC(=O)OC(C)(C)c3ccc(-c4ccccc4)cc3)cccc12.
What is the InChIKey of [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoate?
The InChIKey is UIRJQGKJWXPFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33NO7S2/c1-39(2,28-22-20-27(21-23-28)26-14-8-5-9-15-26)47-37(42)40-31(24-25-12-6-4-7-13-25)36(41)45-32-18-10-16-29-30-17-11-19-33(35(30)46-34(29)32)48-49-38(43)44-3/h4-23,31H,24H2,1-3H3,(H,40,42).
What are the key properties of [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoate?
[6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoate has a molecular weight of 691.83 g/mol, XLogP of 9.94, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(methoxycarbonyldisulfanyl)dibenzofuran-4-yl] 3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoate is sourced from PubChem (CID 23254077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).