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

C29H38FN3O4 — CID 57096177

IUPAC[(1S,2S)-2-[2-[4-(1H-benzimidazol-2-yl)butyl-hydroxyamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCN(O)CCCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C29H38FN3O4/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,37-27(34)19-36-3)15-17-33(35)16-7-6-10-26-31-24-8-4-5-9-25(24)32-26/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19H2,1-3H3,(H,31,32)/t28-,29-/m0/s1
InChIKeyLHMCRPUDXIHXLN-VMPREFPWSA-N
MW511.64 g/mol
LogP5.42
Rot. Bonds12

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

[(1S,2S)-2-[2-[4-(1H-benzimidazol-2-yl)butyl-hydroxyamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (PubChem CID 57096177) has the molecular formula C29H38FN3O4 and a molecular weight of 511.64 g/mol. Its IUPAC name is [(1S,2S)-2-[2-[4-(1H-benzimidazol-2-yl)butyl-hydroxyamino]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-(1H-benzimidazol-2-yl)butyl-hydroxyamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
PubChem CID57096177
Molecular FormulaC29H38FN3O4
Molecular Weight511.64 g/mol
Exact Mass511.28
IUPAC Name[(1S,2S)-2-[2-[4-(1H-benzimidazol-2-yl)butyl-hydroxyamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCN(O)CCCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C29H38FN3O4/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,37-27(34)19-36-3)15-17-33(35)16-7-6-10-26-31-24-8-4-5-9-25(24)32-26/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19H2,1-3H3,(H,31,32)/t28-,29-/m0/s1
InChIKeyLHMCRPUDXIHXLN-VMPREFPWSA-N
XLogP5.42
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S)-2-[2-[4-(1H-benzimidazol-2-yl)butyl-hydroxyamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[2-[4-(1H-benzimidazol-2-yl)butyl-hydroxyamino]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-(1H-benzimidazol-2-yl)butyl-hydroxyamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (CID 57096177) is [(1S,2S)-2-[2-[4-(1H-benzimidazol-2-yl)butyl-hydroxyamino]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-(1H-benzimidazol-2-yl)butyl-hydroxyamino]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-(1H-benzimidazol-2-yl)butyl-hydroxyamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is COCC(=O)O[C@]1(CCN(O)CCCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.
What is the InChIKey of [(1S,2S)-2-[2-[4-(1H-benzimidazol-2-yl)butyl-hydroxyamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The InChIKey is LHMCRPUDXIHXLN-VMPREFPWSA-N. The full InChI is InChI=1S/C29H38FN3O4/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,37-27(34)19-36-3)15-17-33(35)16-7-6-10-26-31-24-8-4-5-9-25(24)32-26/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19H2,1-3H3,(H,31,32)/t28-,29-/m0/s1.
What are the key properties of [(1S,2S)-2-[2-[4-(1H-benzimidazol-2-yl)butyl-hydroxyamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
[(1S,2S)-2-[2-[4-(1H-benzimidazol-2-yl)butyl-hydroxyamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate has a molecular weight of 511.64 g/mol, XLogP of 5.42, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[2-[4-(1H-benzimidazol-2-yl)butyl-hydroxyamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is sourced from PubChem (CID 57096177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).