6-(dimethylamino)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]hexanoic acid

C18H31N3O5 — CID 126684254

IUPAC6-(dimethylamino)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]hexanoic acid
SMILESCN(C)CCCCC(NC(=O)CCCCCN1C(=O)C=CC1O)C(=O)O
InChIInChI=1S/C18H31N3O5/c1-20(2)12-7-5-8-14(18(25)26)19-15(22)9-4-3-6-13-21-16(23)10-11-17(21)24/h10-11,14,16,23H,3-9,12-13H2,1-2H3,(H,19,22)(H,25,26)
InChIKeyIEDJTSKPNFPPAG-UHFFFAOYSA-N
MW369.46 g/mol
LogP0.56
Rot. Bonds13

About 6-(dimethylamino)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]hexanoic acid

6-(dimethylamino)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]hexanoic acid (PubChem CID 126684254) has the molecular formula C18H31N3O5 and a molecular weight of 369.46 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-(dimethylamino)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]hexanoic acid
PubChem CID126684254
Molecular FormulaC18H31N3O5
Molecular Weight369.46 g/mol
Exact Mass369.23
IUPAC Name6-(dimethylamino)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]hexanoic acid
SMILESCN(C)CCCCC(NC(=O)CCCCCN1C(=O)C=CC1O)C(=O)O
InChIInChI=1S/C18H31N3O5/c1-20(2)12-7-5-8-14(18(25)26)19-15(22)9-4-3-6-13-21-16(23)10-11-17(21)24/h10-11,14,16,23H,3-9,12-13H2,1-2H3,(H,19,22)(H,25,26)
InChIKeyIEDJTSKPNFPPAG-UHFFFAOYSA-N
XLogP0.56
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 6-(dimethylamino)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]hexanoic acid?
The IUPAC name of 6-(dimethylamino)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]hexanoic acid (CID 126684254) is 6-(dimethylamino)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]hexanoic acid.
What is the SMILES notation for 6-(dimethylamino)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]hexanoic acid?
The canonical SMILES for 6-(dimethylamino)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]hexanoic acid is CN(C)CCCCC(NC(=O)CCCCCN1C(=O)C=CC1O)C(=O)O.
What is the InChIKey of 6-(dimethylamino)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]hexanoic acid?
The InChIKey is IEDJTSKPNFPPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O5/c1-20(2)12-7-5-8-14(18(25)26)19-15(22)9-4-3-6-13-21-16(23)10-11-17(21)24/h10-11,14,16,23H,3-9,12-13H2,1-2H3,(H,19,22)(H,25,26).
What are the key properties of 6-(dimethylamino)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]hexanoic acid?
6-(dimethylamino)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]hexanoic acid has a molecular weight of 369.46 g/mol, XLogP of 0.56, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]hexanoic acid is sourced from PubChem (CID 126684254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).