[4-[2-[6-(2,6-diaminohexanoylamino)hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate

C20H34FN4O6P — CID 118325934

IUPAC[4-[2-[6-(2,6-diaminohexanoylamino)hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate
SMILESNCCCCC(N)C(=O)NCCCCCCNC(=O)C(F)c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C20H34FN4O6P/c21-18(15-8-10-16(11-9-15)31-32(28,29)30)20(27)25-14-6-2-1-5-13-24-19(26)17(23)7-3-4-12-22/h8-11,17-18H,1-7,12-14,22-23H2,(H,24,26)(H,25,27)(H2,28,29,30)
InChIKeyOLTLUPWOHYHKCI-UHFFFAOYSA-N
MW476.49 g/mol
LogP1.42
Rot. Bonds16

About [4-[2-[6-(2,6-diaminohexanoylamino)hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate

[4-[2-[6-(2,6-diaminohexanoylamino)hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate (PubChem CID 118325934) has the molecular formula C20H34FN4O6P and a molecular weight of 476.49 g/mol. Its IUPAC name is [4-[2-[6-(2,6-diaminohexanoylamino)hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[2-[6-(2,6-diaminohexanoylamino)hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate
PubChem CID118325934
Molecular FormulaC20H34FN4O6P
Molecular Weight476.49 g/mol
Exact Mass476.22
IUPAC Name[4-[2-[6-(2,6-diaminohexanoylamino)hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate
SMILESNCCCCC(N)C(=O)NCCCCCCNC(=O)C(F)c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C20H34FN4O6P/c21-18(15-8-10-16(11-9-15)31-32(28,29)30)20(27)25-14-6-2-1-5-13-24-19(26)17(23)7-3-4-12-22/h8-11,17-18H,1-7,12-14,22-23H2,(H,24,26)(H,25,27)(H2,28,29,30)
InChIKeyOLTLUPWOHYHKCI-UHFFFAOYSA-N
XLogP1.42
TPSA177.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 51.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[6-(2,6-diaminohexanoylamino)hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[2-[6-(2,6-diaminohexanoylamino)hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate (CID 118325934) is [4-[2-[6-(2,6-diaminohexanoylamino)hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[2-[6-(2,6-diaminohexanoylamino)hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[2-[6-(2,6-diaminohexanoylamino)hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate is NCCCCC(N)C(=O)NCCCCCCNC(=O)C(F)c1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of [4-[2-[6-(2,6-diaminohexanoylamino)hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate?
The InChIKey is OLTLUPWOHYHKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FN4O6P/c21-18(15-8-10-16(11-9-15)31-32(28,29)30)20(27)25-14-6-2-1-5-13-24-19(26)17(23)7-3-4-12-22/h8-11,17-18H,1-7,12-14,22-23H2,(H,24,26)(H,25,27)(H2,28,29,30).
What are the key properties of [4-[2-[6-(2,6-diaminohexanoylamino)hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate?
[4-[2-[6-(2,6-diaminohexanoylamino)hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate has a molecular weight of 476.49 g/mol, XLogP of 1.42, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[6-(2,6-diaminohexanoylamino)hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 118325934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).