cyclopropylmethyl (2R)-3-[4-[benzotriazol-1-yloxy(dideuterio)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C25H30N4O6 — CID 71476287

About cyclopropylmethyl (2R)-3-[4-[benzotriazol-1-yloxy(dideuterio)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

cyclopropylmethyl (2R)-3-[4-[benzotriazol-1-yloxy(dideuterio)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 71476287) has the molecular formula C25H30N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is cyclopropylmethyl (2R)-3-[4-[benzotriazol-1-yloxy(dideuterio)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: cyclopropylmethyl (2R)-3-[4-[benzotriazol-1-yloxy(dideuterio)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 71476287
• Molecular Formula: C25H30N4O6
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.23
• IUPAC Name: cyclopropylmethyl (2R)-3-[4-[benzotriazol-1-yloxy(dideuterio)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: [2H]C([2H])(Oc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC2CC2)cc1)On1nnc2ccccc21
• InChI: InChI=1S/C25H30N4O6/c1-25(2,3)35-24(31)26-21(23(30)32-15-18-8-9-18)14-17-10-12-19(13-11-17)33-16-34-29-22-7-5-4-6-20(22)27-28-29/h4-7,10-13,18,21H,8-9,14-16H2,1-3H3,(H,26,31)/t21-/m1/s1/i16D2
• InChIKey: TWWMEWYAJFLSNC-WJDYSQALSA-N
• XLogP: 3.29
• TPSA: 113.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl (2R)-3-[4-[benzotriazol-1-yloxy(dideuterio)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of cyclopropylmethyl (2R)-3-[4-[benzotriazol-1-yloxy(dideuterio)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 71476287) is cyclopropylmethyl (2R)-3-[4-[benzotriazol-1-yloxy(dideuterio)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for cyclopropylmethyl (2R)-3-[4-[benzotriazol-1-yloxy(dideuterio)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for cyclopropylmethyl (2R)-3-[4-[benzotriazol-1-yloxy(dideuterio)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is [2H]C([2H])(Oc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC2CC2)cc1)On1nnc2ccccc21.

What is the InChIKey of cyclopropylmethyl (2R)-3-[4-[benzotriazol-1-yloxy(dideuterio)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is TWWMEWYAJFLSNC-WJDYSQALSA-N. The full InChI is InChI=1S/C25H30N4O6/c1-25(2,3)35-24(31)26-21(23(30)32-15-18-8-9-18)14-17-10-12-19(13-11-17)33-16-34-29-22-7-5-4-6-20(22)27-28-29/h4-7,10-13,18,21H,8-9,14-16H2,1-3H3,(H,26,31)/t21-/m1/s1/i16D2.

What are the key properties of cyclopropylmethyl (2R)-3-[4-[benzotriazol-1-yloxy(dideuterio)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

cyclopropylmethyl (2R)-3-[4-[benzotriazol-1-yloxy(dideuterio)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 484.55 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl (2R)-3-[4-[benzotriazol-1-yloxy(dideuterio)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 71476287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).