(2,5-dihydroxypyrrol-1-yl) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate

C17H21N3O7 — CID 91204458

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
SMILESCC(C(=O)NCCCCCC(=O)On1c(O)ccc1O)N1C(=O)C=CC1=O
InChIInChI=1S/C17H21N3O7/c1-11(19-12(21)6-7-13(19)22)17(26)18-10-4-2-3-5-16(25)27-20-14(23)8-9-15(20)24/h6-9,11,23-24H,2-5,10H2,1H3,(H,18,26)
InChIKeyNLHWWSUGKNSQKB-UHFFFAOYSA-N
MW379.37 g/mol
LogP-0.16
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate (PubChem CID 91204458) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
PubChem CID91204458
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
SMILESCC(C(=O)NCCCCCC(=O)On1c(O)ccc1O)N1C(=O)C=CC1=O
InChIInChI=1S/C17H21N3O7/c1-11(19-12(21)6-7-13(19)22)17(26)18-10-4-2-3-5-16(25)27-20-14(23)8-9-15(20)24/h6-9,11,23-24H,2-5,10H2,1H3,(H,18,26)
InChIKeyNLHWWSUGKNSQKB-UHFFFAOYSA-N
XLogP-0.16
TPSA138.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate (CID 91204458) is (2,5-dihydroxypyrrol-1-yl) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate is CC(C(=O)NCCCCCC(=O)On1c(O)ccc1O)N1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate?
The InChIKey is NLHWWSUGKNSQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7/c1-11(19-12(21)6-7-13(19)22)17(26)18-10-4-2-3-5-16(25)27-20-14(23)8-9-15(20)24/h6-9,11,23-24H,2-5,10H2,1H3,(H,18,26).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate has a molecular weight of 379.37 g/mol, XLogP of -0.16, 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) 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate is sourced from PubChem (CID 91204458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).