[(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

C38H55FN4O5 — CID 18631048

IUPAC[(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCN(C)CCCCCCn2c(=O)n(CCN3CCOCC3)c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C38H55FN4O5/c1-29(2)36-32-14-13-31(39)27-30(32)15-16-38(36,48-35(44)28-46-4)17-20-40(3)18-9-5-6-10-19-42-33-11-7-8-12-34(33)43(37(42)45)22-21-41-23-25-47-26-24-41/h7-8,11-14,27,29,36H,5-6,9-10,15-26,28H2,1-4H3/t36-,38-/m0/s1
InChIKeyYSHOVORQFNBHNZ-BAEGBANDSA-N
MW666.88 g/mol
LogP5.47
Rot. Bonds17

About [(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

[(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (PubChem CID 18631048) has the molecular formula C38H55FN4O5 and a molecular weight of 666.88 g/mol. Its IUPAC name is [(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]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-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
PubChem CID18631048
Molecular FormulaC38H55FN4O5
Molecular Weight666.88 g/mol
Exact Mass666.42
IUPAC Name[(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(CCN(C)CCCCCCn2c(=O)n(CCN3CCOCC3)c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIInChI=1S/C38H55FN4O5/c1-29(2)36-32-14-13-31(39)27-30(32)15-16-38(36,48-35(44)28-46-4)17-20-40(3)18-9-5-6-10-19-42-33-11-7-8-12-34(33)43(37(42)45)22-21-41-23-25-47-26-24-41/h7-8,11-14,27,29,36H,5-6,9-10,15-26,28H2,1-4H3/t36-,38-/m0/s1
InChIKeyYSHOVORQFNBHNZ-BAEGBANDSA-N
XLogP5.47
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.88
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]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-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (CID 18631048) is [(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]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-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]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-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is COCC(=O)O[C@]1(CCN(C)CCCCCCn2c(=O)n(CCN3CCOCC3)c3ccccc32)CCc2cc(F)ccc2[C@@H]1C(C)C.
What is the InChIKey of [(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
The InChIKey is YSHOVORQFNBHNZ-BAEGBANDSA-N. The full InChI is InChI=1S/C38H55FN4O5/c1-29(2)36-32-14-13-31(39)27-30(32)15-16-38(36,48-35(44)28-46-4)17-20-40(3)18-9-5-6-10-19-42-33-11-7-8-12-34(33)43(37(42)45)22-21-41-23-25-47-26-24-41/h7-8,11-14,27,29,36H,5-6,9-10,15-26,28H2,1-4H3/t36-,38-/m0/s1.
What are the key properties of [(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?
[(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate has a molecular weight of 666.88 g/mol, XLogP of 5.47, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-6-fluoro-2-[2-[methyl-[6-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]hexyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is sourced from PubChem (CID 18631048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).