2,3-dihydroxypropyl 5-(hexadecylamino)-1-methylpyrrole-2-carboxylate

C25H46N2O4 — CID 57189760

IUPAC2,3-dihydroxypropyl 5-(hexadecylamino)-1-methylpyrrole-2-carboxylate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(O)CO)n1C
InChIInChI=1S/C25H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-24-18-17-23(27(24)2)25(30)31-21-22(29)20-28/h17-18,22,26,28-29H,3-16,19-21H2,1-2H3
InChIKeyDEDKWWMMOLJZFR-UHFFFAOYSA-N
MW438.65 g/mol
LogP5.43
Rot. Bonds20

About 2,3-dihydroxypropyl 5-(hexadecylamino)-1-methylpyrrole-2-carboxylate

2,3-dihydroxypropyl 5-(hexadecylamino)-1-methylpyrrole-2-carboxylate (PubChem CID 57189760) has the molecular formula C25H46N2O4 and a molecular weight of 438.65 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 5-(hexadecylamino)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 5-(hexadecylamino)-1-methylpyrrole-2-carboxylate
PubChem CID57189760
Molecular FormulaC25H46N2O4
Molecular Weight438.65 g/mol
Exact Mass438.35
IUPAC Name2,3-dihydroxypropyl 5-(hexadecylamino)-1-methylpyrrole-2-carboxylate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(O)CO)n1C
InChIInChI=1S/C25H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-24-18-17-23(27(24)2)25(30)31-21-22(29)20-28/h17-18,22,26,28-29H,3-16,19-21H2,1-2H3
InChIKeyDEDKWWMMOLJZFR-UHFFFAOYSA-N
XLogP5.43
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxypropyl 5-(hexadecylamino)-1-methylpyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate
CID 20536504
2,3-dihydroxypropyl 2-[2-(tetradec-4-enylamino)phenyl]propanoate
CID 70505986
2,3-dihydroxypropyl 2-octylpentatriacontanoate
CID 174634384
decyl 2,3-dihydroxypropyl carbonate
CID 11265856
2,3-dihydroxypropyl 2-hexadecylicosanoate
CID 175104838
2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate
CID 169131554
1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate
CID 175147784
2,3-dihydroxypropyl 2-methyltetradecanoate
CID 71388379
2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 20549410
[2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate
CID 13255327
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl octadecanoate
CID 159321215

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 5-(hexadecylamino)-1-methylpyrrole-2-carboxylate?
The IUPAC name of 2,3-dihydroxypropyl 5-(hexadecylamino)-1-methylpyrrole-2-carboxylate (CID 57189760) is 2,3-dihydroxypropyl 5-(hexadecylamino)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for 2,3-dihydroxypropyl 5-(hexadecylamino)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for 2,3-dihydroxypropyl 5-(hexadecylamino)-1-methylpyrrole-2-carboxylate is CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(O)CO)n1C.
What is the InChIKey of 2,3-dihydroxypropyl 5-(hexadecylamino)-1-methylpyrrole-2-carboxylate?
The InChIKey is DEDKWWMMOLJZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-24-18-17-23(27(24)2)25(30)31-21-22(29)20-28/h17-18,22,26,28-29H,3-16,19-21H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl 5-(hexadecylamino)-1-methylpyrrole-2-carboxylate?
2,3-dihydroxypropyl 5-(hexadecylamino)-1-methylpyrrole-2-carboxylate has a molecular weight of 438.65 g/mol, XLogP of 5.43, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 5-(hexadecylamino)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 57189760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).