benzyl (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C24H34N2O5 — CID 45038383

About benzyl (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

benzyl (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 45038383) has the molecular formula C24H34N2O5 and a molecular weight of 434.57 g/mol. Its IUPAC name is benzyl (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
• PubChem CID: 45038383
• Molecular Formula: C24H34N2O5
• Molecular Weight: 434.57 g/mol
• Exact Mass: 434.27
• IUPAC Name: benzyl (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
• SMILES: [2H]C([2H])([2H])[C@@]([2H])(NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@H]2CCCC[C@@H]21
• InChI: InChI=1S/C24H34N2O5/c1-16(25-23(29)31-24(2,3)4)21(27)26-19-13-9-8-12-18(19)14-20(26)22(28)30-15-17-10-6-5-7-11-17/h5-7,10-11,16,18-20H,8-9,12-15H2,1-4H3,(H,25,29)/t16-,18+,19+,20+/m1/s1/i1D3,16D
• InChIKey: ZPJOTIGLPUVGAO-MOQJJBGFSA-N
• XLogP: 3.80
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.57
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?

The IUPAC name of benzyl (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 45038383) is benzyl (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

What is the SMILES notation for benzyl (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?

The canonical SMILES for benzyl (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is [2H]C([2H])([2H])[C@@]([2H])(NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@H]2CCCC[C@@H]21.

What is the InChIKey of benzyl (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?

The InChIKey is ZPJOTIGLPUVGAO-MOQJJBGFSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-16(25-23(29)31-24(2,3)4)21(27)26-19-13-9-8-12-18(19)14-20(26)22(28)30-15-17-10-6-5-7-11-17/h5-7,10-11,16,18-20H,8-9,12-15H2,1-4H3,(H,25,29)/t16-,18+,19+,20+/m1/s1/i1D3,16D.

What are the key properties of benzyl (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?

benzyl (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 434.57 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 45038383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).