6-[4-[2-(6-aminohexanoylamino)pent-4-ynoylamino]-2-(fluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

C24H32FN3O7 — CID 142554166

IUPAC6-[4-[2-(6-aminohexanoylamino)pent-4-ynoylamino]-2-(fluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESC#CCC(NC(=O)CCCCCN)C(=O)Nc1ccc(OC2CC(O)CC(C(=O)O)O2)c(CF)c1
InChIInChI=1S/C24H32FN3O7/c1-2-6-18(28-21(30)7-4-3-5-10-26)23(31)27-16-8-9-19(15(11-16)14-25)34-22-13-17(29)12-20(35-22)24(32)33/h1,8-9,11,17-18,20,22,29H,3-7,10,12-14,26H2,(H,27,31)(H,28,30)(H,32,33)
InChIKeyRPAUXSLTUZEHOK-UHFFFAOYSA-N
MW493.53 g/mol
LogP1.45
Rot. Bonds13

About 6-[4-[2-(6-aminohexanoylamino)pent-4-ynoylamino]-2-(fluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

6-[4-[2-(6-aminohexanoylamino)pent-4-ynoylamino]-2-(fluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 142554166) has the molecular formula C24H32FN3O7 and a molecular weight of 493.53 g/mol. Its IUPAC name is 6-[4-[2-(6-aminohexanoylamino)pent-4-ynoylamino]-2-(fluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-(6-aminohexanoylamino)pent-4-ynoylamino]-2-(fluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID142554166
Molecular FormulaC24H32FN3O7
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Name6-[4-[2-(6-aminohexanoylamino)pent-4-ynoylamino]-2-(fluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESC#CCC(NC(=O)CCCCCN)C(=O)Nc1ccc(OC2CC(O)CC(C(=O)O)O2)c(CF)c1
InChIInChI=1S/C24H32FN3O7/c1-2-6-18(28-21(30)7-4-3-5-10-26)23(31)27-16-8-9-19(15(11-16)14-25)34-22-13-17(29)12-20(35-22)24(32)33/h1,8-9,11,17-18,20,22,29H,3-7,10,12-14,26H2,(H,27,31)(H,28,30)(H,32,33)
InChIKeyRPAUXSLTUZEHOK-UHFFFAOYSA-N
XLogP1.45
TPSA160.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(6-aminohexanoylamino)pent-4-ynoylamino]-2-(fluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[4-[2-(6-aminohexanoylamino)pent-4-ynoylamino]-2-(fluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 142554166) is 6-[4-[2-(6-aminohexanoylamino)pent-4-ynoylamino]-2-(fluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[4-[2-(6-aminohexanoylamino)pent-4-ynoylamino]-2-(fluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[4-[2-(6-aminohexanoylamino)pent-4-ynoylamino]-2-(fluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is C#CCC(NC(=O)CCCCCN)C(=O)Nc1ccc(OC2CC(O)CC(C(=O)O)O2)c(CF)c1.
What is the InChIKey of 6-[4-[2-(6-aminohexanoylamino)pent-4-ynoylamino]-2-(fluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is RPAUXSLTUZEHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O7/c1-2-6-18(28-21(30)7-4-3-5-10-26)23(31)27-16-8-9-19(15(11-16)14-25)34-22-13-17(29)12-20(35-22)24(32)33/h1,8-9,11,17-18,20,22,29H,3-7,10,12-14,26H2,(H,27,31)(H,28,30)(H,32,33).
What are the key properties of 6-[4-[2-(6-aminohexanoylamino)pent-4-ynoylamino]-2-(fluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
6-[4-[2-(6-aminohexanoylamino)pent-4-ynoylamino]-2-(fluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 493.53 g/mol, XLogP of 1.45, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(6-aminohexanoylamino)pent-4-ynoylamino]-2-(fluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 142554166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).