[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

C28H36FN3O3 — CID 10390472

IUPAC[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCNCCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C28H36FN3O3/c1-19(2)27-22-11-10-21(29)17-20(22)12-13-28(27,35-26(33)18-34-3)14-16-30-15-6-9-25-31-23-7-4-5-8-24(23)32-25/h4-5,7-8,10-11,17,19,27,30H,6,9,12-16,18H2,1-3H3,(H,31,32)/t27-,28-/m0/s1
InChIKeyJQCWBNXXTHBGBT-NSOVKSMOSA-N
MW481.61 g/mol
LogP4.93
Rot. Bonds11

About [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (PubChem CID 10390472) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
PubChem CID10390472
Molecular FormulaC28H36FN3O3
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCNCCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C28H36FN3O3/c1-19(2)27-22-11-10-21(29)17-20(22)12-13-28(27,35-26(33)18-34-3)14-16-30-15-6-9-25-31-23-7-4-5-8-24(23)32-25/h4-5,7-8,10-11,17,19,27,30H,6,9,12-16,18H2,1-3H3,(H,31,32)/t27-,28-/m0/s1
InChIKeyJQCWBNXXTHBGBT-NSOVKSMOSA-N
XLogP4.93
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The IUPAC name of [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (CID 10390472) is [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate.
What is the SMILES notation for [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The canonical SMILES for [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is COCC(=O)O[C@]1(CCNCCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.
What is the InChIKey of [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The InChIKey is JQCWBNXXTHBGBT-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H36FN3O3/c1-19(2)27-22-11-10-21(29)17-20(22)12-13-28(27,35-26(33)18-34-3)14-16-30-15-6-9-25-31-23-7-4-5-8-24(23)32-25/h4-5,7-8,10-11,17,19,27,30H,6,9,12-16,18H2,1-3H3,(H,31,32)/t27-,28-/m0/s1.
What are the key properties of [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate has a molecular weight of 481.61 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is sourced from PubChem (CID 10390472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).