[(1S,2S)-2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

C37H46FN3O4 — CID 18631039

IUPAC[(1S,2S)-2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCN(C)CCCCn2c(=O)n(Cc3ccccc3)c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C37H46FN3O4/c1-27(2)35-31-17-16-30(38)24-29(31)18-19-37(35,45-34(42)26-44-4)20-23-39(3)21-10-11-22-40-32-14-8-9-15-33(32)41(36(40)43)25-28-12-6-5-7-13-28/h5-9,12-17,24,27,35H,10-11,18-23,25-26H2,1-4H3/t35-,37-/m0/s1
InChIKeyLMRPJMHXPXSCAF-JSXFGMRASA-N
MW615.79 g/mol
LogP6.41
Rot. Bonds14

About [(1S,2S)-2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

[(1S,2S)-2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (PubChem CID 18631039) has the molecular formula C37H46FN3O4 and a molecular weight of 615.79 g/mol. Its IUPAC name is [(1S,2S)-2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)butyl-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-[4-(3-benzyl-2-oxobenzimidazol-1-yl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
PubChem CID18631039
Molecular FormulaC37H46FN3O4
Molecular Weight615.79 g/mol
Exact Mass615.35
IUPAC Name[(1S,2S)-2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCN(C)CCCCn2c(=O)n(Cc3ccccc3)c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C37H46FN3O4/c1-27(2)35-31-17-16-30(38)24-29(31)18-19-37(35,45-34(42)26-44-4)20-23-39(3)21-10-11-22-40-32-14-8-9-15-33(32)41(36(40)43)25-28-12-6-5-7-13-28/h5-9,12-17,24,27,35H,10-11,18-23,25-26H2,1-4H3/t35-,37-/m0/s1
InChIKeyLMRPJMHXPXSCAF-JSXFGMRASA-N
XLogP6.41
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-(3-benzyl-2-oxobenzimidazol-1-yl)butyl-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-[4-(3-benzyl-2-oxobenzimidazol-1-yl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (CID 18631039) is [(1S,2S)-2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)butyl-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-[4-(3-benzyl-2-oxobenzimidazol-1-yl)butyl-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-[4-(3-benzyl-2-oxobenzimidazol-1-yl)butyl-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)CCCCn2c(=O)n(Cc3ccccc3)c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C.
What is the InChIKey of [(1S,2S)-2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The InChIKey is LMRPJMHXPXSCAF-JSXFGMRASA-N. The full InChI is InChI=1S/C37H46FN3O4/c1-27(2)35-31-17-16-30(38)24-29(31)18-19-37(35,45-34(42)26-44-4)20-23-39(3)21-10-11-22-40-32-14-8-9-15-33(32)41(36(40)43)25-28-12-6-5-7-13-28/h5-9,12-17,24,27,35H,10-11,18-23,25-26H2,1-4H3/t35-,37-/m0/s1.
What are the key properties of [(1S,2S)-2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
[(1S,2S)-2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate has a molecular weight of 615.79 g/mol, XLogP of 6.41, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[2-[4-(3-benzyl-2-oxobenzimidazol-1-yl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is sourced from PubChem (CID 18631039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).