3-[2-[2-[[4-[(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid

C25H40N2O7 — CID 123818494

IUPAC3-[2-[2-[[4-[(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid
SMILESCc1c(C2CCCC2)c(O)n(CC2CCC(C(=O)NCCOCCOCCC(=O)O)CC2)c1O
InChIInChI=1S/C25H40N2O7/c1-17-22(19-4-2-3-5-19)25(32)27(24(17)31)16-18-6-8-20(9-7-18)23(30)26-11-13-34-15-14-33-12-10-21(28)29/h18-20,31-32H,2-16H2,1H3,(H,26,30)(H,28,29)
InChIKeyDCYHBPLFTXGSLO-UHFFFAOYSA-N
MW480.60 g/mol
LogP3.30
Rot. Bonds13

About 3-[2-[2-[[4-[(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid

3-[2-[2-[[4-[(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid (PubChem CID 123818494) has the molecular formula C25H40N2O7 and a molecular weight of 480.60 g/mol. Its IUPAC name is 3-[2-[2-[[4-[(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[[4-[(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid
PubChem CID123818494
Molecular FormulaC25H40N2O7
Molecular Weight480.60 g/mol
Exact Mass480.28
IUPAC Name3-[2-[2-[[4-[(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid
SMILESCc1c(C2CCCC2)c(O)n(CC2CCC(C(=O)NCCOCCOCCC(=O)O)CC2)c1O
InChIInChI=1S/C25H40N2O7/c1-17-22(19-4-2-3-5-19)25(32)27(24(17)31)16-18-6-8-20(9-7-18)23(30)26-11-13-34-15-14-33-12-10-21(28)29/h18-20,31-32H,2-16H2,1H3,(H,26,30)(H,28,29)
InChIKeyDCYHBPLFTXGSLO-UHFFFAOYSA-N
XLogP3.30
TPSA130.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 3-[2-[2-[[4-[(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[[4-[(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid (CID 123818494) is 3-[2-[2-[[4-[(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[[4-[(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[[4-[(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid is Cc1c(C2CCCC2)c(O)n(CC2CCC(C(=O)NCCOCCOCCC(=O)O)CC2)c1O.
What is the InChIKey of 3-[2-[2-[[4-[(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid?
The InChIKey is DCYHBPLFTXGSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O7/c1-17-22(19-4-2-3-5-19)25(32)27(24(17)31)16-18-6-8-20(9-7-18)23(30)26-11-13-34-15-14-33-12-10-21(28)29/h18-20,31-32H,2-16H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 3-[2-[2-[[4-[(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[[4-[(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid has a molecular weight of 480.60 g/mol, XLogP of 3.30, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[4-[(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 123818494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).