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

C32H44FN3O4 — CID 18631047

IUPAC[(1S,2S)-6-fluoro-2-[2-[methyl-[6-(2-oxo-3H-benzimidazol-1-yl)hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCN(C)CCCCCCn2c(=O)[nH]c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C32H44FN3O4/c1-23(2)30-26-14-13-25(33)21-24(26)15-16-32(30,40-29(37)22-39-4)17-20-35(3)18-9-5-6-10-19-36-28-12-8-7-11-27(28)34-31(36)38/h7-8,11-14,21,23,30H,5-6,9-10,15-20,22H2,1-4H3,(H,34,38)/t30-,32-/m0/s1
InChIKeyFHILXJITCAVVPB-CDZUIXILSA-N
MW553.72 g/mol
LogP5.67
Rot. Bonds14

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

[(1S,2S)-6-fluoro-2-[2-[methyl-[6-(2-oxo-3H-benzimidazol-1-yl)hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (PubChem CID 18631047) has the molecular formula C32H44FN3O4 and a molecular weight of 553.72 g/mol. Its IUPAC name is [(1S,2S)-6-fluoro-2-[2-[methyl-[6-(2-oxo-3H-benzimidazol-1-yl)hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(1S,2S)-6-fluoro-2-[2-[methyl-[6-(2-oxo-3H-benzimidazol-1-yl)hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
PubChem CID18631047
Molecular FormulaC32H44FN3O4
Molecular Weight553.72 g/mol
Exact Mass553.33
IUPAC Name[(1S,2S)-6-fluoro-2-[2-[methyl-[6-(2-oxo-3H-benzimidazol-1-yl)hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCN(C)CCCCCCn2c(=O)[nH]c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C32H44FN3O4/c1-23(2)30-26-14-13-25(33)21-24(26)15-16-32(30,40-29(37)22-39-4)17-20-35(3)18-9-5-6-10-19-36-28-12-8-7-11-27(28)34-31(36)38/h7-8,11-14,21,23,30H,5-6,9-10,15-20,22H2,1-4H3,(H,34,38)/t30-,32-/m0/s1
InChIKeyFHILXJITCAVVPB-CDZUIXILSA-N
XLogP5.67
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.72
LogP ≤ 55.67
H-Bond Donors ≤ 51
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 [(1S,2S)-6-fluoro-2-[2-[methyl-[6-(2-oxo-3H-benzimidazol-1-yl)hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The IUPAC name of [(1S,2S)-6-fluoro-2-[2-[methyl-[6-(2-oxo-3H-benzimidazol-1-yl)hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (CID 18631047) is [(1S,2S)-6-fluoro-2-[2-[methyl-[6-(2-oxo-3H-benzimidazol-1-yl)hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate.
What is the SMILES notation for [(1S,2S)-6-fluoro-2-[2-[methyl-[6-(2-oxo-3H-benzimidazol-1-yl)hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The canonical SMILES for [(1S,2S)-6-fluoro-2-[2-[methyl-[6-(2-oxo-3H-benzimidazol-1-yl)hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is COCC(=O)O[C@]1(CCN(C)CCCCCCn2c(=O)[nH]c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C.
What is the InChIKey of [(1S,2S)-6-fluoro-2-[2-[methyl-[6-(2-oxo-3H-benzimidazol-1-yl)hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The InChIKey is FHILXJITCAVVPB-CDZUIXILSA-N. The full InChI is InChI=1S/C32H44FN3O4/c1-23(2)30-26-14-13-25(33)21-24(26)15-16-32(30,40-29(37)22-39-4)17-20-35(3)18-9-5-6-10-19-36-28-12-8-7-11-27(28)34-31(36)38/h7-8,11-14,21,23,30H,5-6,9-10,15-20,22H2,1-4H3,(H,34,38)/t30-,32-/m0/s1.
What are the key properties of [(1S,2S)-6-fluoro-2-[2-[methyl-[6-(2-oxo-3H-benzimidazol-1-yl)hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
[(1S,2S)-6-fluoro-2-[2-[methyl-[6-(2-oxo-3H-benzimidazol-1-yl)hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate has a molecular weight of 553.72 g/mol, XLogP of 5.67, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-6-fluoro-2-[2-[methyl-[6-(2-oxo-3H-benzimidazol-1-yl)hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is sourced from PubChem (CID 18631047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).