(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate

C30H41N3O11 — CID 90774063

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(=O)NCCOCCOCCOCCC(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C30H41N3O11/c1-22(34)21-25(35)10-7-23-5-8-24(9-6-23)32-27(37)4-2-3-26(36)31-14-16-42-18-20-43-19-17-41-15-13-30(40)44-33-28(38)11-12-29(33)39/h5-6,8-9,11-12,38-39H,2-4,7,10,13-21H2,1H3,(H,31,36)(H,32,37)
InChIKeyIVLLLYHZXYRMJJ-UHFFFAOYSA-N
MW619.67 g/mol
LogP1.70
Rot. Bonds23

About (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 90774063) has the molecular formula C30H41N3O11 and a molecular weight of 619.67 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID90774063
Molecular FormulaC30H41N3O11
Molecular Weight619.67 g/mol
Exact Mass619.27
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(=O)NCCOCCOCCOCCC(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C30H41N3O11/c1-22(34)21-25(35)10-7-23-5-8-24(9-6-23)32-27(37)4-2-3-26(36)31-14-16-42-18-20-43-19-17-41-15-13-30(40)44-33-28(38)11-12-29(33)39/h5-6,8-9,11-12,38-39H,2-4,7,10,13-21H2,1H3,(H,31,36)(H,32,37)
InChIKeyIVLLLYHZXYRMJJ-UHFFFAOYSA-N
XLogP1.70
TPSA191.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.67
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate (CID 90774063) is (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate is CC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(=O)NCCOCCOCCOCCC(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is IVLLLYHZXYRMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O11/c1-22(34)21-25(35)10-7-23-5-8-24(9-6-23)32-27(37)4-2-3-26(36)31-14-16-42-18-20-43-19-17-41-15-13-30(40)44-33-28(38)11-12-29(33)39/h5-6,8-9,11-12,38-39H,2-4,7,10,13-21H2,1H3,(H,31,36)(H,32,37).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 619.67 g/mol, XLogP of 1.70, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[[5-[4-(3,5-dioxohexyl)anilino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 90774063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).