4-[[3-cyclopentyl-3-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoic acid

C27H35FN2O7 — CID 174503244

IUPAC4-[[3-cyclopentyl-3-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoic acid
SMILESCCOC(CCC(=O)O)(NC(=O)CC(NC(=O)c1ccc(-c2cccc(F)c2)o1)C1CCCC1)OCC
InChIInChI=1S/C27H35FN2O7/c1-3-35-27(36-4-2,15-14-25(32)33)30-24(31)17-21(18-8-5-6-9-18)29-26(34)23-13-12-22(37-23)19-10-7-11-20(28)16-19/h7,10-13,16,18,21H,3-6,8-9,14-15,17H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)
InChIKeyZTXZEJDOJOSDAO-UHFFFAOYSA-N
MW518.58 g/mol
LogP4.47
Rot. Bonds14

About 4-[[3-cyclopentyl-3-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoic acid

4-[[3-cyclopentyl-3-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoic acid (PubChem CID 174503244) has the molecular formula C27H35FN2O7 and a molecular weight of 518.58 g/mol. Its IUPAC name is 4-[[3-cyclopentyl-3-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoic acid.

Molecular Properties

Compound Name4-[[3-cyclopentyl-3-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoic acid
PubChem CID174503244
Molecular FormulaC27H35FN2O7
Molecular Weight518.58 g/mol
Exact Mass518.24
IUPAC Name4-[[3-cyclopentyl-3-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoic acid
SMILESCCOC(CCC(=O)O)(NC(=O)CC(NC(=O)c1ccc(-c2cccc(F)c2)o1)C1CCCC1)OCC
InChIInChI=1S/C27H35FN2O7/c1-3-35-27(36-4-2,15-14-25(32)33)30-24(31)17-21(18-8-5-6-9-18)29-26(34)23-13-12-22(37-23)19-10-7-11-20(28)16-19/h7,10-13,16,18,21H,3-6,8-9,14-15,17H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)
InChIKeyZTXZEJDOJOSDAO-UHFFFAOYSA-N
XLogP4.47
TPSA127.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyclopentyl-3-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoic acid?
The IUPAC name of 4-[[3-cyclopentyl-3-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoic acid (CID 174503244) is 4-[[3-cyclopentyl-3-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoic acid.
What is the SMILES notation for 4-[[3-cyclopentyl-3-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoic acid?
The canonical SMILES for 4-[[3-cyclopentyl-3-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoic acid is CCOC(CCC(=O)O)(NC(=O)CC(NC(=O)c1ccc(-c2cccc(F)c2)o1)C1CCCC1)OCC.
What is the InChIKey of 4-[[3-cyclopentyl-3-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoic acid?
The InChIKey is ZTXZEJDOJOSDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O7/c1-3-35-27(36-4-2,15-14-25(32)33)30-24(31)17-21(18-8-5-6-9-18)29-26(34)23-13-12-22(37-23)19-10-7-11-20(28)16-19/h7,10-13,16,18,21H,3-6,8-9,14-15,17H2,1-2H3,(H,29,34)(H,30,31)(H,32,33).
What are the key properties of 4-[[3-cyclopentyl-3-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoic acid?
4-[[3-cyclopentyl-3-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoic acid has a molecular weight of 518.58 g/mol, XLogP of 4.47, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyclopentyl-3-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoic acid is sourced from PubChem (CID 174503244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).