(2,5-dihydroxypyrrol-1-yl) 5-[3-[2,3-bis(2-methoxyethoxy)propoxy]propylamino]-5-oxopentanoate

C21H36N2O10 — CID 91008684

IUPAC(2,5-dihydroxypyrrol-1-yl) 5-[3-[2,3-bis(2-methoxyethoxy)propoxy]propylamino]-5-oxopentanoate
SMILESCOCCOCC(COCCCNC(=O)CCCC(=O)On1c(O)ccc1O)OCCOC
InChIInChI=1S/C21H36N2O10/c1-28-11-13-31-16-17(32-14-12-29-2)15-30-10-4-9-22-18(24)5-3-6-21(27)33-23-19(25)7-8-20(23)26/h7-8,17,25-26H,3-6,9-16H2,1-2H3,(H,22,24)
InChIKeyNOVYLCJYEHHSRJ-UHFFFAOYSA-N
MW476.52 g/mol
LogP0.24
Rot. Bonds20

About (2,5-dihydroxypyrrol-1-yl) 5-[3-[2,3-bis(2-methoxyethoxy)propoxy]propylamino]-5-oxopentanoate

(2,5-dihydroxypyrrol-1-yl) 5-[3-[2,3-bis(2-methoxyethoxy)propoxy]propylamino]-5-oxopentanoate (PubChem CID 91008684) has the molecular formula C21H36N2O10 and a molecular weight of 476.52 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-[3-[2,3-bis(2-methoxyethoxy)propoxy]propylamino]-5-oxopentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 5-[3-[2,3-bis(2-methoxyethoxy)propoxy]propylamino]-5-oxopentanoate
PubChem CID91008684
Molecular FormulaC21H36N2O10
Molecular Weight476.52 g/mol
Exact Mass476.24
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 5-[3-[2,3-bis(2-methoxyethoxy)propoxy]propylamino]-5-oxopentanoate
SMILESCOCCOCC(COCCCNC(=O)CCCC(=O)On1c(O)ccc1O)OCCOC
InChIInChI=1S/C21H36N2O10/c1-28-11-13-31-16-17(32-14-12-29-2)15-30-10-4-9-22-18(24)5-3-6-21(27)33-23-19(25)7-8-20(23)26/h7-8,17,25-26H,3-6,9-16H2,1-2H3,(H,22,24)
InChIKeyNOVYLCJYEHHSRJ-UHFFFAOYSA-N
XLogP0.24
TPSA146.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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) 5-[3-[2,3-bis(2-methoxyethoxy)propoxy]propylamino]-5-oxopentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-[3-[2,3-bis(2-methoxyethoxy)propoxy]propylamino]-5-oxopentanoate (CID 91008684) is (2,5-dihydroxypyrrol-1-yl) 5-[3-[2,3-bis(2-methoxyethoxy)propoxy]propylamino]-5-oxopentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-[3-[2,3-bis(2-methoxyethoxy)propoxy]propylamino]-5-oxopentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-[3-[2,3-bis(2-methoxyethoxy)propoxy]propylamino]-5-oxopentanoate is COCCOCC(COCCCNC(=O)CCCC(=O)On1c(O)ccc1O)OCCOC.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-[3-[2,3-bis(2-methoxyethoxy)propoxy]propylamino]-5-oxopentanoate?
The InChIKey is NOVYLCJYEHHSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O10/c1-28-11-13-31-16-17(32-14-12-29-2)15-30-10-4-9-22-18(24)5-3-6-21(27)33-23-19(25)7-8-20(23)26/h7-8,17,25-26H,3-6,9-16H2,1-2H3,(H,22,24).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-[3-[2,3-bis(2-methoxyethoxy)propoxy]propylamino]-5-oxopentanoate?
(2,5-dihydroxypyrrol-1-yl) 5-[3-[2,3-bis(2-methoxyethoxy)propoxy]propylamino]-5-oxopentanoate has a molecular weight of 476.52 g/mol, XLogP of 0.24, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 5-[3-[2,3-bis(2-methoxyethoxy)propoxy]propylamino]-5-oxopentanoate is sourced from PubChem (CID 91008684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).