(2,5-dihydroxypyrrol-1-yl) 11-[(4-benzoylbenzoyl)amino]undecanoate

C29H34N2O6 — CID 54450119

IUPAC(2,5-dihydroxypyrrol-1-yl) 11-[(4-benzoylbenzoyl)amino]undecanoate
SMILESO=C(CCCCCCCCCCNC(=O)c1ccc(C(=O)c2ccccc2)cc1)On1c(O)ccc1O
InChIInChI=1S/C29H34N2O6/c32-25-19-20-26(33)31(25)37-27(34)14-10-5-3-1-2-4-6-11-21-30-29(36)24-17-15-23(16-18-24)28(35)22-12-8-7-9-13-22/h7-9,12-13,15-20,32-33H,1-6,10-11,14,21H2,(H,30,36)
InChIKeyWUJDKFDLYZXJMX-UHFFFAOYSA-N
MW506.60 g/mol
LogP5.03
Rot. Bonds15

About (2,5-dihydroxypyrrol-1-yl) 11-[(4-benzoylbenzoyl)amino]undecanoate

(2,5-dihydroxypyrrol-1-yl) 11-[(4-benzoylbenzoyl)amino]undecanoate (PubChem CID 54450119) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 11-[(4-benzoylbenzoyl)amino]undecanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 11-[(4-benzoylbenzoyl)amino]undecanoate
PubChem CID54450119
Molecular FormulaC29H34N2O6
Molecular Weight506.60 g/mol
Exact Mass506.24
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 11-[(4-benzoylbenzoyl)amino]undecanoate
SMILESO=C(CCCCCCCCCCNC(=O)c1ccc(C(=O)c2ccccc2)cc1)On1c(O)ccc1O
InChIInChI=1S/C29H34N2O6/c32-25-19-20-26(33)31(25)37-27(34)14-10-5-3-1-2-4-6-11-21-30-29(36)24-17-15-23(16-18-24)28(35)22-12-8-7-9-13-22/h7-9,12-13,15-20,32-33H,1-6,10-11,14,21H2,(H,30,36)
InChIKeyWUJDKFDLYZXJMX-UHFFFAOYSA-N
XLogP5.03
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 11-[(4-benzoylbenzoyl)amino]undecanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 11-[(4-benzoylbenzoyl)amino]undecanoate (CID 54450119) is (2,5-dihydroxypyrrol-1-yl) 11-[(4-benzoylbenzoyl)amino]undecanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 11-[(4-benzoylbenzoyl)amino]undecanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 11-[(4-benzoylbenzoyl)amino]undecanoate is O=C(CCCCCCCCCCNC(=O)c1ccc(C(=O)c2ccccc2)cc1)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 11-[(4-benzoylbenzoyl)amino]undecanoate?
The InChIKey is WUJDKFDLYZXJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O6/c32-25-19-20-26(33)31(25)37-27(34)14-10-5-3-1-2-4-6-11-21-30-29(36)24-17-15-23(16-18-24)28(35)22-12-8-7-9-13-22/h7-9,12-13,15-20,32-33H,1-6,10-11,14,21H2,(H,30,36).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 11-[(4-benzoylbenzoyl)amino]undecanoate?
(2,5-dihydroxypyrrol-1-yl) 11-[(4-benzoylbenzoyl)amino]undecanoate has a molecular weight of 506.60 g/mol, XLogP of 5.03, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 11-[(4-benzoylbenzoyl)amino]undecanoate is sourced from PubChem (CID 54450119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).