[(1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)-1,1,2,2,3,3-hexadeuteriopropyl]-(trideuteriomethyl)amino]ethyl]-3,3,4,4-tetradeuterio-6-fluoro-1-propan-2-yl-1H-naphthalen-2-yl] cyclopropanecarboxylate

C30H38FN3O2 — CID 87380869

IUPAC[(1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)-1,1,2,2,3,3-hexadeuteriopropyl]-(trideuteriomethyl)amino]ethyl]-3,3,4,4-tetradeuterio-6-fluoro-1-propan-2-yl-1H-naphthalen-2-yl] cyclopropanecarboxylate
SMILES[2H]C([2H])([2H])N(CC[C@]1(OC(=O)C2CC2)[C@@H](C(C)C)c2ccc(F)cc2C([2H])([2H])C1([2H])[2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])c1nc2ccccc2[nH]1
InChIInChI=1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)/t28-,30-/m0/s1/i3D3,6D2,9D2,14D2,15D2,17D2
InChIKeyVHHVPDKNKPNKHY-WAVRUHRISA-N
MW504.73 g/mol
LogP6.03
Rot. Bonds11

About [(1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)-1,1,2,2,3,3-hexadeuteriopropyl]-(trideuteriomethyl)amino]ethyl]-3,3,4,4-tetradeuterio-6-fluoro-1-propan-2-yl-1H-naphthalen-2-yl] cyclopropanecarboxylate

[(1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)-1,1,2,2,3,3-hexadeuteriopropyl]-(trideuteriomethyl)amino]ethyl]-3,3,4,4-tetradeuterio-6-fluoro-1-propan-2-yl-1H-naphthalen-2-yl] cyclopropanecarboxylate (PubChem CID 87380869) has the molecular formula C30H38FN3O2 and a molecular weight of 504.73 g/mol. Its IUPAC name is [(1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)-1,1,2,2,3,3-hexadeuteriopropyl]-(trideuteriomethyl)amino]ethyl]-3,3,4,4-tetradeuterio-6-fluoro-1-propan-2-yl-1H-naphthalen-2-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)-1,1,2,2,3,3-hexadeuteriopropyl]-(trideuteriomethyl)amino]ethyl]-3,3,4,4-tetradeuterio-6-fluoro-1-propan-2-yl-1H-naphthalen-2-yl] cyclopropanecarboxylate
PubChem CID87380869
Molecular FormulaC30H38FN3O2
Molecular Weight504.73 g/mol
Exact Mass504.38
IUPAC Name[(1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)-1,1,2,2,3,3-hexadeuteriopropyl]-(trideuteriomethyl)amino]ethyl]-3,3,4,4-tetradeuterio-6-fluoro-1-propan-2-yl-1H-naphthalen-2-yl] cyclopropanecarboxylate
SMILES[2H]C([2H])([2H])N(CC[C@]1(OC(=O)C2CC2)[C@@H](C(C)C)c2ccc(F)cc2C([2H])([2H])C1([2H])[2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])c1nc2ccccc2[nH]1
InChIInChI=1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)/t28-,30-/m0/s1/i3D3,6D2,9D2,14D2,15D2,17D2
InChIKeyVHHVPDKNKPNKHY-WAVRUHRISA-N
XLogP6.03
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.73
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)-1,1,2,2,3,3-hexadeuteriopropyl]-(trideuteriomethyl)amino]ethyl]-3,3,4,4-tetradeuterio-6-fluoro-1-propan-2-yl-1H-naphthalen-2-yl] cyclopropanecarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)-1,1,2,2,3,3-hexadeuteriopropyl]-(trideuteriomethyl)amino]ethyl]-3,3,4,4-tetradeuterio-6-fluoro-1-propan-2-yl-1H-naphthalen-2-yl] cyclopropanecarboxylate?
The IUPAC name of [(1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)-1,1,2,2,3,3-hexadeuteriopropyl]-(trideuteriomethyl)amino]ethyl]-3,3,4,4-tetradeuterio-6-fluoro-1-propan-2-yl-1H-naphthalen-2-yl] cyclopropanecarboxylate (CID 87380869) is [(1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)-1,1,2,2,3,3-hexadeuteriopropyl]-(trideuteriomethyl)amino]ethyl]-3,3,4,4-tetradeuterio-6-fluoro-1-propan-2-yl-1H-naphthalen-2-yl] cyclopropanecarboxylate.
What is the SMILES notation for [(1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)-1,1,2,2,3,3-hexadeuteriopropyl]-(trideuteriomethyl)amino]ethyl]-3,3,4,4-tetradeuterio-6-fluoro-1-propan-2-yl-1H-naphthalen-2-yl] cyclopropanecarboxylate?
The canonical SMILES for [(1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)-1,1,2,2,3,3-hexadeuteriopropyl]-(trideuteriomethyl)amino]ethyl]-3,3,4,4-tetradeuterio-6-fluoro-1-propan-2-yl-1H-naphthalen-2-yl] cyclopropanecarboxylate is [2H]C([2H])([2H])N(CC[C@]1(OC(=O)C2CC2)[C@@H](C(C)C)c2ccc(F)cc2C([2H])([2H])C1([2H])[2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])c1nc2ccccc2[nH]1.
What is the InChIKey of [(1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)-1,1,2,2,3,3-hexadeuteriopropyl]-(trideuteriomethyl)amino]ethyl]-3,3,4,4-tetradeuterio-6-fluoro-1-propan-2-yl-1H-naphthalen-2-yl] cyclopropanecarboxylate?
The InChIKey is VHHVPDKNKPNKHY-WAVRUHRISA-N. The full InChI is InChI=1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)/t28-,30-/m0/s1/i3D3,6D2,9D2,14D2,15D2,17D2.
What are the key properties of [(1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)-1,1,2,2,3,3-hexadeuteriopropyl]-(trideuteriomethyl)amino]ethyl]-3,3,4,4-tetradeuterio-6-fluoro-1-propan-2-yl-1H-naphthalen-2-yl] cyclopropanecarboxylate?
[(1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)-1,1,2,2,3,3-hexadeuteriopropyl]-(trideuteriomethyl)amino]ethyl]-3,3,4,4-tetradeuterio-6-fluoro-1-propan-2-yl-1H-naphthalen-2-yl] cyclopropanecarboxylate has a molecular weight of 504.73 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)-1,1,2,2,3,3-hexadeuteriopropyl]-(trideuteriomethyl)amino]ethyl]-3,3,4,4-tetradeuterio-6-fluoro-1-propan-2-yl-1H-naphthalen-2-yl] cyclopropanecarboxylate is sourced from PubChem (CID 87380869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).