(2,5-dihydroxypyrrol-1-yl) 4-[[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate

C38H58N2O9 — CID 91405824

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCC(=O)N(CCC(=O)OC(C)(C)C)Cc1ccc(C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C38H58N2O9/c1-37(2,3)47-34(44)19-17-15-13-11-9-7-8-10-12-14-16-18-31(41)39(27-26-35(45)48-38(4,5)6)28-29-20-22-30(23-21-29)36(46)49-40-32(42)24-25-33(40)43/h20-25,42-43H,7-19,26-28H2,1-6H3
InChIKeyOVCOFGCIFRSVPD-UHFFFAOYSA-N
MW686.89 g/mol
LogP7.64
Rot. Bonds21

About (2,5-dihydroxypyrrol-1-yl) 4-[[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate

(2,5-dihydroxypyrrol-1-yl) 4-[[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate (PubChem CID 91405824) has the molecular formula C38H58N2O9 and a molecular weight of 686.89 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate
PubChem CID91405824
Molecular FormulaC38H58N2O9
Molecular Weight686.89 g/mol
Exact Mass686.41
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCC(=O)N(CCC(=O)OC(C)(C)C)Cc1ccc(C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C38H58N2O9/c1-37(2,3)47-34(44)19-17-15-13-11-9-7-8-10-12-14-16-18-31(41)39(27-26-35(45)48-38(4,5)6)28-29-20-22-30(23-21-29)36(46)49-40-32(42)24-25-33(40)43/h20-25,42-43H,7-19,26-28H2,1-6H3
InChIKeyOVCOFGCIFRSVPD-UHFFFAOYSA-N
XLogP7.64
TPSA144.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.89
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate (CID 91405824) is (2,5-dihydroxypyrrol-1-yl) 4-[[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCC(=O)N(CCC(=O)OC(C)(C)C)Cc1ccc(C(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate?
The InChIKey is OVCOFGCIFRSVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N2O9/c1-37(2,3)47-34(44)19-17-15-13-11-9-7-8-10-12-14-16-18-31(41)39(27-26-35(45)48-38(4,5)6)28-29-20-22-30(23-21-29)36(46)49-40-32(42)24-25-33(40)43/h20-25,42-43H,7-19,26-28H2,1-6H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-[[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate has a molecular weight of 686.89 g/mol, XLogP of 7.64, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate is sourced from PubChem (CID 91405824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).