2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethylcarbamic acid

C28H40FN3O6 — CID 138696143

IUPAC2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethylcarbamic acid
SMILESCC(C)(OCC(=O)NCCOCCOCCNC(=O)O)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H40FN3O6/c1-28(2,38-22-26(33)30-13-15-36-17-18-37-16-14-31-27(34)35)25(29)21-32(19-23-9-5-3-6-10-23)20-24-11-7-4-8-12-24/h3-12,25,31H,13-22H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyJBVHAHZAJBZYRK-UHFFFAOYSA-N
MW533.64 g/mol
LogP3.24
Rot. Bonds19

About 2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethylcarbamic acid

2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethylcarbamic acid (PubChem CID 138696143) has the molecular formula C28H40FN3O6 and a molecular weight of 533.64 g/mol. Its IUPAC name is 2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethylcarbamic acid
PubChem CID138696143
Molecular FormulaC28H40FN3O6
Molecular Weight533.64 g/mol
Exact Mass533.29
IUPAC Name2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethylcarbamic acid
SMILESCC(C)(OCC(=O)NCCOCCOCCNC(=O)O)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H40FN3O6/c1-28(2,38-22-26(33)30-13-15-36-17-18-37-16-14-31-27(34)35)25(29)21-32(19-23-9-5-3-6-10-23)20-24-11-7-4-8-12-24/h3-12,25,31H,13-22H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyJBVHAHZAJBZYRK-UHFFFAOYSA-N
XLogP3.24
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethylcarbamic acid?
The IUPAC name of 2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethylcarbamic acid (CID 138696143) is 2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethylcarbamic acid?
The canonical SMILES for 2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethylcarbamic acid is CC(C)(OCC(=O)NCCOCCOCCNC(=O)O)C(F)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethylcarbamic acid?
The InChIKey is JBVHAHZAJBZYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN3O6/c1-28(2,38-22-26(33)30-13-15-36-17-18-37-16-14-31-27(34)35)25(29)21-32(19-23-9-5-3-6-10-23)20-24-11-7-4-8-12-24/h3-12,25,31H,13-22H2,1-2H3,(H,30,33)(H,34,35).
What are the key properties of 2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethylcarbamic acid?
2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethylcarbamic acid has a molecular weight of 533.64 g/mol, XLogP of 3.24, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 138696143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).