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

C33H46FN3O4 — CID 18631046

IUPAC[(1S,2S)-6-fluoro-2-[2-[methyl-[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCN(C)CCCCn2c(=O)n(C(C)C)c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C33H46FN3O4/c1-23(2)31-27-14-13-26(34)21-25(27)15-16-33(31,41-30(38)22-40-6)17-20-35(5)18-9-10-19-36-28-11-7-8-12-29(28)37(24(3)4)32(36)39/h7-8,11-14,21,23-24,31H,9-10,15-20,22H2,1-6H3/t31-,33-/m0/s1
InChIKeyWLPDERGUAWMLEQ-WEZIJMHWSA-N
MW567.75 g/mol
LogP5.94
Rot. Bonds13

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

[(1S,2S)-6-fluoro-2-[2-[methyl-[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (PubChem CID 18631046) has the molecular formula C33H46FN3O4 and a molecular weight of 567.75 g/mol. Its IUPAC name is [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)butyl]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-[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
PubChem CID18631046
Molecular FormulaC33H46FN3O4
Molecular Weight567.75 g/mol
Exact Mass567.35
IUPAC Name[(1S,2S)-6-fluoro-2-[2-[methyl-[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCN(C)CCCCn2c(=O)n(C(C)C)c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C33H46FN3O4/c1-23(2)31-27-14-13-26(34)21-25(27)15-16-33(31,41-30(38)22-40-6)17-20-35(5)18-9-10-19-36-28-11-7-8-12-29(28)37(24(3)4)32(36)39/h7-8,11-14,21,23-24,31H,9-10,15-20,22H2,1-6H3/t31-,33-/m0/s1
InChIKeyWLPDERGUAWMLEQ-WEZIJMHWSA-N
XLogP5.94
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.75
LogP ≤ 55.94
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)-6-fluoro-2-[2-[methyl-[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)butyl]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-[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (CID 18631046) is [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)butyl]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-[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)butyl]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-[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is COCC(=O)O[C@]1(CCN(C)CCCCn2c(=O)n(C(C)C)c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C.
What is the InChIKey of [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The InChIKey is WLPDERGUAWMLEQ-WEZIJMHWSA-N. The full InChI is InChI=1S/C33H46FN3O4/c1-23(2)31-27-14-13-26(34)21-25(27)15-16-33(31,41-30(38)22-40-6)17-20-35(5)18-9-10-19-36-28-11-7-8-12-29(28)37(24(3)4)32(36)39/h7-8,11-14,21,23-24,31H,9-10,15-20,22H2,1-6H3/t31-,33-/m0/s1.
What are the key properties of [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
[(1S,2S)-6-fluoro-2-[2-[methyl-[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate has a molecular weight of 567.75 g/mol, XLogP of 5.94, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is sourced from PubChem (CID 18631046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).