(2,5-dihydroxypyrrol-1-yl) 3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoate

C28H27NO5S2 — CID 91533729

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoate
SMILESCSc1ccc(C(O)(c2ccc(CCC(=O)On3c(O)ccc3O)cc2)c2ccc(SC)cc2)cc1
InChIInChI=1S/C28H27NO5S2/c1-35-23-12-8-21(9-13-23)28(33,22-10-14-24(36-2)15-11-22)20-6-3-19(4-7-20)5-18-27(32)34-29-25(30)16-17-26(29)31/h3-4,6-17,30-31,33H,5,18H2,1-2H3
InChIKeyFODKIHCAFGEGTA-UHFFFAOYSA-N
MW521.66 g/mol
LogP5.22
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) 3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoate (PubChem CID 91533729) has the molecular formula C28H27NO5S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoate
PubChem CID91533729
Molecular FormulaC28H27NO5S2
Molecular Weight521.66 g/mol
Exact Mass521.13
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoate
SMILESCSc1ccc(C(O)(c2ccc(CCC(=O)On3c(O)ccc3O)cc2)c2ccc(SC)cc2)cc1
InChIInChI=1S/C28H27NO5S2/c1-35-23-12-8-21(9-13-23)28(33,22-10-14-24(36-2)15-11-22)20-6-3-19(4-7-20)5-18-27(32)34-29-25(30)16-17-26(29)31/h3-4,6-17,30-31,33H,5,18H2,1-2H3
InChIKeyFODKIHCAFGEGTA-UHFFFAOYSA-N
XLogP5.22
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoate (CID 91533729) is (2,5-dihydroxypyrrol-1-yl) 3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoate is CSc1ccc(C(O)(c2ccc(CCC(=O)On3c(O)ccc3O)cc2)c2ccc(SC)cc2)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoate?
The InChIKey is FODKIHCAFGEGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5S2/c1-35-23-12-8-21(9-13-23)28(33,22-10-14-24(36-2)15-11-22)20-6-3-19(4-7-20)5-18-27(32)34-29-25(30)16-17-26(29)31/h3-4,6-17,30-31,33H,5,18H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoate has a molecular weight of 521.66 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoate is sourced from PubChem (CID 91533729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).