[(1S,2S)-2-[2-[11-(1H-benzimidazol-2-yl)undecyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

About [(1S,2S)-2-[2-[11-(1H-benzimidazol-2-yl)undecyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

[(1S,2S)-2-[2-[11-(1H-benzimidazol-2-yl)undecyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (PubChem CID 57050585) has the molecular formula C37H54FN3O3 and a molecular weight of 607.86 g/mol. Its IUPAC name is [(1S,2S)-2-[2-[11-(1H-benzimidazol-2-yl)undecyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate.

Molecular Properties

Compound Name	[(1S,2S)-2-[2-[11-(1H-benzimidazol-2-yl)undecyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
PubChem CID	57050585
Molecular Formula	C37H54FN3O3
Molecular Weight	607.86 g/mol
Exact Mass	607.41
IUPAC Name	[(1S,2S)-2-[2-[11-(1H-benzimidazol-2-yl)undecyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILES	COCC(=O)O[C@]1(CCN(C)CCCCCCCCCCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
InChI	InChI=1S/C37H54FN3O3/c1-28(2)36-31-20-19-30(38)26-29(31)21-22-37(36,44-35(42)27-43-4)23-25-41(3)24-15-11-9-7-5-6-8-10-12-18-34-39-32-16-13-14-17-33(32)40-34/h13-14,16-17,19-20,26,28,36H,5-12,15,18,21-25,27H2,1-4H3,(H,39,40)/t36-,37-/m0/s1
InChIKey	GNXHXBCZORXRPX-BCRBLDSWSA-N
XLogP	8.39
TPSA	67.45 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	19
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.86
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[2-[11-(1H-benzimidazol-2-yl)undecyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?

The IUPAC name of [(1S,2S)-2-[2-[11-(1H-benzimidazol-2-yl)undecyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (CID 57050585) is [(1S,2S)-2-[2-[11-(1H-benzimidazol-2-yl)undecyl-methylamino]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-[11-(1H-benzimidazol-2-yl)undecyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?

The canonical SMILES for [(1S,2S)-2-[2-[11-(1H-benzimidazol-2-yl)undecyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is COCC(=O)O[C@]1(CCN(C)CCCCCCCCCCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.

What is the InChIKey of [(1S,2S)-2-[2-[11-(1H-benzimidazol-2-yl)undecyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?

The InChIKey is GNXHXBCZORXRPX-BCRBLDSWSA-N. The full InChI is InChI=1S/C37H54FN3O3/c1-28(2)36-31-20-19-30(38)26-29(31)21-22-37(36,44-35(42)27-43-4)23-25-41(3)24-15-11-9-7-5-6-8-10-12-18-34-39-32-16-13-14-17-33(32)40-34/h13-14,16-17,19-20,26,28,36H,5-12,15,18,21-25,27H2,1-4H3,(H,39,40)/t36-,37-/m0/s1.

What are the key properties of [(1S,2S)-2-[2-[11-(1H-benzimidazol-2-yl)undecyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?

[(1S,2S)-2-[2-[11-(1H-benzimidazol-2-yl)undecyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate has a molecular weight of 607.86 g/mol, XLogP of 8.39, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[2-[11-(1H-benzimidazol-2-yl)undecyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is sourced from PubChem (CID 57050585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).