dicyclopropylmethyl (2R)-3-[2-(benzotriazol-1-yloxymethyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C28H34N4O6 — CID 142719494

About dicyclopropylmethyl (2R)-3-[2-(benzotriazol-1-yloxymethyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

dicyclopropylmethyl (2R)-3-[2-(benzotriazol-1-yloxymethyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 142719494) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is dicyclopropylmethyl (2R)-3-[2-(benzotriazol-1-yloxymethyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: dicyclopropylmethyl (2R)-3-[2-(benzotriazol-1-yloxymethyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 142719494
• Molecular Formula: C28H34N4O6
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.25
• IUPAC Name: dicyclopropylmethyl (2R)-3-[2-(benzotriazol-1-yloxymethyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccc(O)cc1COn1nnc2ccccc21)C(=O)OC(C1CC1)C1CC1
• InChI: InChI=1S/C28H34N4O6/c1-28(2,3)38-27(35)29-23(26(34)37-25(17-8-9-17)18-10-11-18)15-19-12-13-21(33)14-20(19)16-36-32-24-7-5-4-6-22(24)30-31-32/h4-7,12-14,17-18,23,25,33H,8-11,15-16H2,1-3H3,(H,29,35)/t23-/m1/s1
• InChIKey: ARNKWFDSAQZUJP-HSZRJFAPSA-N
• XLogP: 3.93
• TPSA: 124.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of dicyclopropylmethyl (2R)-3-[2-(benzotriazol-1-yloxymethyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of dicyclopropylmethyl (2R)-3-[2-(benzotriazol-1-yloxymethyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 142719494) is dicyclopropylmethyl (2R)-3-[2-(benzotriazol-1-yloxymethyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for dicyclopropylmethyl (2R)-3-[2-(benzotriazol-1-yloxymethyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for dicyclopropylmethyl (2R)-3-[2-(benzotriazol-1-yloxymethyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@H](Cc1ccc(O)cc1COn1nnc2ccccc21)C(=O)OC(C1CC1)C1CC1.

What is the InChIKey of dicyclopropylmethyl (2R)-3-[2-(benzotriazol-1-yloxymethyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is ARNKWFDSAQZUJP-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-28(2,3)38-27(35)29-23(26(34)37-25(17-8-9-17)18-10-11-18)15-19-12-13-21(33)14-20(19)16-36-32-24-7-5-4-6-22(24)30-31-32/h4-7,12-14,17-18,23,25,33H,8-11,15-16H2,1-3H3,(H,29,35)/t23-/m1/s1.

What are the key properties of dicyclopropylmethyl (2R)-3-[2-(benzotriazol-1-yloxymethyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

dicyclopropylmethyl (2R)-3-[2-(benzotriazol-1-yloxymethyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 522.60 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dicyclopropylmethyl (2R)-3-[2-(benzotriazol-1-yloxymethyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 142719494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).