(2,5-dihydroxypyrrol-1-yl) 2-[3-methyl-3-[3-methyl-3-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]butoxy]butoxy]acetate

C26H39N2O12P — CID 123448554

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[3-methyl-3-[3-methyl-3-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]butoxy]butoxy]acetate
SMILESCC(C)(CCOCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCCNC(=O)Cc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C26H39N2O12P/c1-25(2,11-14-36-18-24(32)39-28-22(30)9-10-23(28)31)37-15-12-26(3,4)38-16-13-27-21(29)17-19-5-7-20(8-6-19)40-41(33,34)35/h5-10,30-31H,11-18H2,1-4H3,(H,27,29)(H2,33,34,35)
InChIKeyIPYMOVSTKQRVES-UHFFFAOYSA-N
MW602.57 g/mol
LogP2.07
Rot. Bonds18

About (2,5-dihydroxypyrrol-1-yl) 2-[3-methyl-3-[3-methyl-3-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]butoxy]butoxy]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[3-methyl-3-[3-methyl-3-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]butoxy]butoxy]acetate (PubChem CID 123448554) has the molecular formula C26H39N2O12P and a molecular weight of 602.57 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[3-methyl-3-[3-methyl-3-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]butoxy]butoxy]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[3-methyl-3-[3-methyl-3-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]butoxy]butoxy]acetate
PubChem CID123448554
Molecular FormulaC26H39N2O12P
Molecular Weight602.57 g/mol
Exact Mass602.22
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[3-methyl-3-[3-methyl-3-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]butoxy]butoxy]acetate
SMILESCC(C)(CCOCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCCNC(=O)Cc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C26H39N2O12P/c1-25(2,11-14-36-18-24(32)39-28-22(30)9-10-23(28)31)37-15-12-26(3,4)38-16-13-27-21(29)17-19-5-7-20(8-6-19)40-41(33,34)35/h5-10,30-31H,11-18H2,1-4H3,(H,27,29)(H2,33,34,35)
InChIKeyIPYMOVSTKQRVES-UHFFFAOYSA-N
XLogP2.07
TPSA195.24 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.57
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[3-methyl-3-[3-methyl-3-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]butoxy]butoxy]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[3-methyl-3-[3-methyl-3-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]butoxy]butoxy]acetate (CID 123448554) is (2,5-dihydroxypyrrol-1-yl) 2-[3-methyl-3-[3-methyl-3-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]butoxy]butoxy]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[3-methyl-3-[3-methyl-3-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]butoxy]butoxy]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[3-methyl-3-[3-methyl-3-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]butoxy]butoxy]acetate is CC(C)(CCOCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCCNC(=O)Cc1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[3-methyl-3-[3-methyl-3-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]butoxy]butoxy]acetate?
The InChIKey is IPYMOVSTKQRVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N2O12P/c1-25(2,11-14-36-18-24(32)39-28-22(30)9-10-23(28)31)37-15-12-26(3,4)38-16-13-27-21(29)17-19-5-7-20(8-6-19)40-41(33,34)35/h5-10,30-31H,11-18H2,1-4H3,(H,27,29)(H2,33,34,35).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[3-methyl-3-[3-methyl-3-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]butoxy]butoxy]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[3-methyl-3-[3-methyl-3-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]butoxy]butoxy]acetate has a molecular weight of 602.57 g/mol, XLogP of 2.07, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[3-methyl-3-[3-methyl-3-[2-[[2-(4-phosphonooxyphenyl)acetyl]amino]ethoxy]butoxy]butoxy]acetate is sourced from PubChem (CID 123448554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).