methyl (2S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C22H34N4O6 — CID 166530142

About methyl (2S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 166530142) has the molecular formula C22H34N4O6 and a molecular weight of 458.58 g/mol. Its IUPAC name is methyl (2S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 166530142
• Molecular Formula: C22H34N4O6
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.30
• IUPAC Name: methyl (2S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: [2H]C([2H])(O)C([2H])([2H])N(c1ccc2c(c1)nc(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)n2C)C([2H])([2H])C([2H])([2H])O
• InChI: InChI=1S/C22H34N4O6/c1-22(2,3)32-21(30)24-16(20(29)31-5)7-9-19-23-17-14-15(6-8-18(17)25(19)4)26(10-12-27)11-13-28/h6,8,14,16,27-28H,7,9-13H2,1-5H3,(H,24,30)/t16-/m0/s1/i10D2,11D2,12D2,13D2
• InChIKey: XYAHPVZYRDEBHG-FNVRKONESA-N
• XLogP: 1.36
• TPSA: 126.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of methyl (2S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 166530142) is methyl (2S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for methyl (2S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for methyl (2S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is [2H]C([2H])(O)C([2H])([2H])N(c1ccc2c(c1)nc(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)n2C)C([2H])([2H])C([2H])([2H])O.

What is the InChIKey of methyl (2S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is XYAHPVZYRDEBHG-FNVRKONESA-N. The full InChI is InChI=1S/C22H34N4O6/c1-22(2,3)32-21(30)24-16(20(29)31-5)7-9-19-23-17-14-15(6-8-18(17)25(19)4)26(10-12-27)11-13-28/h6,8,14,16,27-28H,7,9-13H2,1-5H3,(H,24,30)/t16-/m0/s1/i10D2,11D2,12D2,13D2.

What are the key properties of methyl (2S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

methyl (2S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 458.58 g/mol, XLogP of 1.36, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-[5-[bis(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 166530142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).