3-(1H-benzimidazol-2-ylamino)-2-[(4E)-9-fluorooxy-4,8-dimethylcyclodec-4-en-1-yl]propanoic acid

C22H30FN3O3 — CID 144735648

IUPAC3-(1H-benzimidazol-2-ylamino)-2-[(4E)-9-fluorooxy-4,8-dimethylcyclodec-4-en-1-yl]propanoic acid
SMILESC/C1=C\CCC(C)C(OF)CC(C(CNc2nc3ccccc3[nH]2)C(=O)O)CC1
InChIInChI=1S/C22H30FN3O3/c1-14-6-5-7-15(2)20(29-23)12-16(11-10-14)17(21(27)28)13-24-22-25-18-8-3-4-9-19(18)26-22/h3-4,6,8-9,15-17,20H,5,7,10-13H2,1-2H3,(H,27,28)(H2,24,25,26)/b14-6+
InChIKeyKPVDSELDKNWKGL-MKMNVTDBSA-N
MW403.50 g/mol
LogP5.11
Rot. Bonds6

About 3-(1H-benzimidazol-2-ylamino)-2-[(4E)-9-fluorooxy-4,8-dimethylcyclodec-4-en-1-yl]propanoic acid

3-(1H-benzimidazol-2-ylamino)-2-[(4E)-9-fluorooxy-4,8-dimethylcyclodec-4-en-1-yl]propanoic acid (PubChem CID 144735648) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylamino)-2-[(4E)-9-fluorooxy-4,8-dimethylcyclodec-4-en-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylamino)-2-[(4E)-9-fluorooxy-4,8-dimethylcyclodec-4-en-1-yl]propanoic acid
PubChem CID144735648
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Name3-(1H-benzimidazol-2-ylamino)-2-[(4E)-9-fluorooxy-4,8-dimethylcyclodec-4-en-1-yl]propanoic acid
SMILESC/C1=C\CCC(C)C(OF)CC(C(CNc2nc3ccccc3[nH]2)C(=O)O)CC1
InChIInChI=1S/C22H30FN3O3/c1-14-6-5-7-15(2)20(29-23)12-16(11-10-14)17(21(27)28)13-24-22-25-18-8-3-4-9-19(18)26-22/h3-4,6,8-9,15-17,20H,5,7,10-13H2,1-2H3,(H,27,28)(H2,24,25,26)/b14-6+
InChIKeyKPVDSELDKNWKGL-MKMNVTDBSA-N
XLogP5.11
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylamino)-2-[(4E)-9-fluorooxy-4,8-dimethylcyclodec-4-en-1-yl]propanoic acid?
The IUPAC name of 3-(1H-benzimidazol-2-ylamino)-2-[(4E)-9-fluorooxy-4,8-dimethylcyclodec-4-en-1-yl]propanoic acid (CID 144735648) is 3-(1H-benzimidazol-2-ylamino)-2-[(4E)-9-fluorooxy-4,8-dimethylcyclodec-4-en-1-yl]propanoic acid.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylamino)-2-[(4E)-9-fluorooxy-4,8-dimethylcyclodec-4-en-1-yl]propanoic acid?
The canonical SMILES for 3-(1H-benzimidazol-2-ylamino)-2-[(4E)-9-fluorooxy-4,8-dimethylcyclodec-4-en-1-yl]propanoic acid is C/C1=C\CCC(C)C(OF)CC(C(CNc2nc3ccccc3[nH]2)C(=O)O)CC1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylamino)-2-[(4E)-9-fluorooxy-4,8-dimethylcyclodec-4-en-1-yl]propanoic acid?
The InChIKey is KPVDSELDKNWKGL-MKMNVTDBSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-14-6-5-7-15(2)20(29-23)12-16(11-10-14)17(21(27)28)13-24-22-25-18-8-3-4-9-19(18)26-22/h3-4,6,8-9,15-17,20H,5,7,10-13H2,1-2H3,(H,27,28)(H2,24,25,26)/b14-6+.
What are the key properties of 3-(1H-benzimidazol-2-ylamino)-2-[(4E)-9-fluorooxy-4,8-dimethylcyclodec-4-en-1-yl]propanoic acid?
3-(1H-benzimidazol-2-ylamino)-2-[(4E)-9-fluorooxy-4,8-dimethylcyclodec-4-en-1-yl]propanoic acid has a molecular weight of 403.50 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylamino)-2-[(4E)-9-fluorooxy-4,8-dimethylcyclodec-4-en-1-yl]propanoic acid is sourced from PubChem (CID 144735648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).