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

C30H40FN3O4 — CID 18631044

IUPAC[(1S,2S)-6-fluoro-2-[2-[methyl-[4-(2-oxo-3H-benzimidazol-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)[nH]c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C30H40FN3O4/c1-21(2)28-24-12-11-23(31)19-22(24)13-14-30(28,38-27(35)20-37-4)15-18-33(3)16-7-8-17-34-26-10-6-5-9-25(26)32-29(34)36/h5-6,9-12,19,21,28H,7-8,13-18,20H2,1-4H3,(H,32,36)/t28-,30-/m0/s1
InChIKeyDYUSFKWUZVUPIL-JDXGNMNLSA-N
MW525.67 g/mol
LogP4.89
Rot. Bonds12

About [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(2-oxo-3H-benzimidazol-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-3H-benzimidazol-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (PubChem CID 18631044) has the molecular formula C30H40FN3O4 and a molecular weight of 525.67 g/mol. Its IUPAC name is [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(2-oxo-3H-benzimidazol-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-3H-benzimidazol-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
PubChem CID18631044
Molecular FormulaC30H40FN3O4
Molecular Weight525.67 g/mol
Exact Mass525.30
IUPAC Name[(1S,2S)-6-fluoro-2-[2-[methyl-[4-(2-oxo-3H-benzimidazol-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)[nH]c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C30H40FN3O4/c1-21(2)28-24-12-11-23(31)19-22(24)13-14-30(28,38-27(35)20-37-4)15-18-33(3)16-7-8-17-34-26-10-6-5-9-25(26)32-29(34)36/h5-6,9-12,19,21,28H,7-8,13-18,20H2,1-4H3,(H,32,36)/t28-,30-/m0/s1
InChIKeyDYUSFKWUZVUPIL-JDXGNMNLSA-N
XLogP4.89
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 54.89
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-[4-(2-oxo-3H-benzimidazol-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-3H-benzimidazol-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (CID 18631044) is [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(2-oxo-3H-benzimidazol-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-3H-benzimidazol-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-3H-benzimidazol-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)[nH]c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C.
What is the InChIKey of [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(2-oxo-3H-benzimidazol-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The InChIKey is DYUSFKWUZVUPIL-JDXGNMNLSA-N. The full InChI is InChI=1S/C30H40FN3O4/c1-21(2)28-24-12-11-23(31)19-22(24)13-14-30(28,38-27(35)20-37-4)15-18-33(3)16-7-8-17-34-26-10-6-5-9-25(26)32-29(34)36/h5-6,9-12,19,21,28H,7-8,13-18,20H2,1-4H3,(H,32,36)/t28-,30-/m0/s1.
What are the key properties of [(1S,2S)-6-fluoro-2-[2-[methyl-[4-(2-oxo-3H-benzimidazol-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-3H-benzimidazol-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate has a molecular weight of 525.67 g/mol, XLogP of 4.89, 12 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-[4-(2-oxo-3H-benzimidazol-1-yl)butyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is sourced from PubChem (CID 18631044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).