(2,5-dihydroxypyrrol-1-yl) 4-[3-[[3-(2,5-dioxopyrrol-1-yl)propylamino]methoxy]-3-methylbutoxy]-4-methylpentanoate

C23H35N3O8 — CID 123881623

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[3-[[3-(2,5-dioxopyrrol-1-yl)propylamino]methoxy]-3-methylbutoxy]-4-methylpentanoate
SMILESCC(C)(CCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCNCCCN1C(=O)C=CC1=O
InChIInChI=1S/C23H35N3O8/c1-22(2,11-10-21(31)34-26-19(29)8-9-20(26)30)32-15-12-23(3,4)33-16-24-13-5-14-25-17(27)6-7-18(25)28/h6-9,24,29-30H,5,10-16H2,1-4H3
InChIKeyIEIDFMCSGRHMOW-UHFFFAOYSA-N
MW481.55 g/mol
LogP1.48
Rot. Bonds15

About (2,5-dihydroxypyrrol-1-yl) 4-[3-[[3-(2,5-dioxopyrrol-1-yl)propylamino]methoxy]-3-methylbutoxy]-4-methylpentanoate

(2,5-dihydroxypyrrol-1-yl) 4-[3-[[3-(2,5-dioxopyrrol-1-yl)propylamino]methoxy]-3-methylbutoxy]-4-methylpentanoate (PubChem CID 123881623) has the molecular formula C23H35N3O8 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[3-[[3-(2,5-dioxopyrrol-1-yl)propylamino]methoxy]-3-methylbutoxy]-4-methylpentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[3-[[3-(2,5-dioxopyrrol-1-yl)propylamino]methoxy]-3-methylbutoxy]-4-methylpentanoate
PubChem CID123881623
Molecular FormulaC23H35N3O8
Molecular Weight481.55 g/mol
Exact Mass481.24
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[3-[[3-(2,5-dioxopyrrol-1-yl)propylamino]methoxy]-3-methylbutoxy]-4-methylpentanoate
SMILESCC(C)(CCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCNCCCN1C(=O)C=CC1=O
InChIInChI=1S/C23H35N3O8/c1-22(2,11-10-21(31)34-26-19(29)8-9-20(26)30)32-15-12-23(3,4)33-16-24-13-5-14-25-17(27)6-7-18(25)28/h6-9,24,29-30H,5,10-16H2,1-4H3
InChIKeyIEIDFMCSGRHMOW-UHFFFAOYSA-N
XLogP1.48
TPSA139.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate
CID 90930859
(2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylpropoxy]-3-methylbutanoate
CID 123555350
3-(2,5-dioxopyrrol-1-yl)-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide
CID 123808310
3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide
CID 170232014
(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 90685216
(2,5-dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate
CID 54028486
[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphinic acid
CID 123172424
bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate
CID 91216455
(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate
CID 123239820
(2,5-dihydroxy-3-nitrososulfonylpyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 123632077
(2,5-dihydroxypyrrol-1-yl) 3-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-3-methylpentanoate
CID 123856430

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[3-[[3-(2,5-dioxopyrrol-1-yl)propylamino]methoxy]-3-methylbutoxy]-4-methylpentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[3-[[3-(2,5-dioxopyrrol-1-yl)propylamino]methoxy]-3-methylbutoxy]-4-methylpentanoate (CID 123881623) is (2,5-dihydroxypyrrol-1-yl) 4-[3-[[3-(2,5-dioxopyrrol-1-yl)propylamino]methoxy]-3-methylbutoxy]-4-methylpentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[3-[[3-(2,5-dioxopyrrol-1-yl)propylamino]methoxy]-3-methylbutoxy]-4-methylpentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[3-[[3-(2,5-dioxopyrrol-1-yl)propylamino]methoxy]-3-methylbutoxy]-4-methylpentanoate is CC(C)(CCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCNCCCN1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[3-[[3-(2,5-dioxopyrrol-1-yl)propylamino]methoxy]-3-methylbutoxy]-4-methylpentanoate?
The InChIKey is IEIDFMCSGRHMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O8/c1-22(2,11-10-21(31)34-26-19(29)8-9-20(26)30)32-15-12-23(3,4)33-16-24-13-5-14-25-17(27)6-7-18(25)28/h6-9,24,29-30H,5,10-16H2,1-4H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[3-[[3-(2,5-dioxopyrrol-1-yl)propylamino]methoxy]-3-methylbutoxy]-4-methylpentanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[3-[[3-(2,5-dioxopyrrol-1-yl)propylamino]methoxy]-3-methylbutoxy]-4-methylpentanoate has a molecular weight of 481.55 g/mol, XLogP of 1.48, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[3-[[3-(2,5-dioxopyrrol-1-yl)propylamino]methoxy]-3-methylbutoxy]-4-methylpentanoate is sourced from PubChem (CID 123881623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).