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

C36H52FN3O4 — CID 18631049

IUPAC[(1S,2S)-2-[2-[6-(3-butyl-2-oxobenzimidazol-1-yl)hexyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCCCCn1c(=O)n(CCCCCCN(C)CC[C@@]2(OC(=O)COC)CCc3cc(F)ccc3[C@@H]2C(C)C)c2ccccc21
InChIInChI=1S/C36H52FN3O4/c1-6-7-22-39-31-14-10-11-15-32(31)40(35(39)42)23-13-9-8-12-21-38(4)24-20-36(44-33(41)26-43-5)19-18-28-25-29(37)16-17-30(28)34(36)27(2)3/h10-11,14-17,25,27,34H,6-9,12-13,18-24,26H2,1-5H3/t34-,36-/m0/s1
InChIKeyLHUDAWWMOWCDTL-GIWKVKTRSA-N
MW609.83 g/mol
LogP6.94
Rot. Bonds17

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

[(1S,2S)-2-[2-[6-(3-butyl-2-oxobenzimidazol-1-yl)hexyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (PubChem CID 18631049) has the molecular formula C36H52FN3O4 and a molecular weight of 609.83 g/mol. Its IUPAC name is [(1S,2S)-2-[2-[6-(3-butyl-2-oxobenzimidazol-1-yl)hexyl-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-[6-(3-butyl-2-oxobenzimidazol-1-yl)hexyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
PubChem CID18631049
Molecular FormulaC36H52FN3O4
Molecular Weight609.83 g/mol
Exact Mass609.39
IUPAC Name[(1S,2S)-2-[2-[6-(3-butyl-2-oxobenzimidazol-1-yl)hexyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCCCCn1c(=O)n(CCCCCCN(C)CC[C@@]2(OC(=O)COC)CCc3cc(F)ccc3[C@@H]2C(C)C)c2ccccc21
InChIInChI=1S/C36H52FN3O4/c1-6-7-22-39-31-14-10-11-15-32(31)40(35(39)42)23-13-9-8-12-21-38(4)24-20-36(44-33(41)26-43-5)19-18-28-25-29(37)16-17-30(28)34(36)27(2)3/h10-11,14-17,25,27,34H,6-9,12-13,18-24,26H2,1-5H3/t34-,36-/m0/s1
InChIKeyLHUDAWWMOWCDTL-GIWKVKTRSA-N
XLogP6.94
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.83
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S)-2-[2-[6-(3-butyl-2-oxobenzimidazol-1-yl)hexyl-methylamino]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-[6-(3-butyl-2-oxobenzimidazol-1-yl)hexyl-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-[6-(3-butyl-2-oxobenzimidazol-1-yl)hexyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (CID 18631049) is [(1S,2S)-2-[2-[6-(3-butyl-2-oxobenzimidazol-1-yl)hexyl-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-[6-(3-butyl-2-oxobenzimidazol-1-yl)hexyl-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-[6-(3-butyl-2-oxobenzimidazol-1-yl)hexyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is CCCCn1c(=O)n(CCCCCCN(C)CC[C@@]2(OC(=O)COC)CCc3cc(F)ccc3[C@@H]2C(C)C)c2ccccc21.
What is the InChIKey of [(1S,2S)-2-[2-[6-(3-butyl-2-oxobenzimidazol-1-yl)hexyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The InChIKey is LHUDAWWMOWCDTL-GIWKVKTRSA-N. The full InChI is InChI=1S/C36H52FN3O4/c1-6-7-22-39-31-14-10-11-15-32(31)40(35(39)42)23-13-9-8-12-21-38(4)24-20-36(44-33(41)26-43-5)19-18-28-25-29(37)16-17-30(28)34(36)27(2)3/h10-11,14-17,25,27,34H,6-9,12-13,18-24,26H2,1-5H3/t34-,36-/m0/s1.
What are the key properties of [(1S,2S)-2-[2-[6-(3-butyl-2-oxobenzimidazol-1-yl)hexyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
[(1S,2S)-2-[2-[6-(3-butyl-2-oxobenzimidazol-1-yl)hexyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate has a molecular weight of 609.83 g/mol, XLogP of 6.94, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[2-[6-(3-butyl-2-oxobenzimidazol-1-yl)hexyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is sourced from PubChem (CID 18631049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).