methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C26H41NO10 — CID 12048084

About methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 12048084) has the molecular formula C26H41NO10 and a molecular weight of 527.61 g/mol. Its IUPAC name is methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 12048084
• Molecular Formula: C26H41NO10
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.27
• IUPAC Name: methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@](C)(Cc1ccc2c(c1)OCCOCCOCCOCCOCCO2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H41NO10/c1-25(2,3)37-24(29)27-26(4,23(28)30-5)19-20-6-7-21-22(18-20)36-17-15-34-13-11-32-9-8-31-10-12-33-14-16-35-21/h6-7,18H,8-17,19H2,1-5H3,(H,27,29)/t26-/m0/s1
• InChIKey: HWTHMMXAKOCZQW-SANMLTNESA-N
• XLogP: 2.52
• TPSA: 120.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 12048084) is methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@](C)(Cc1ccc2c(c1)OCCOCCOCCOCCOCCO2)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is HWTHMMXAKOCZQW-SANMLTNESA-N. The full InChI is InChI=1S/C26H41NO10/c1-25(2,3)37-24(29)27-26(4,23(28)30-5)19-20-6-7-21-22(18-20)36-17-15-34-13-11-32-9-8-31-10-12-33-14-16-35-21/h6-7,18H,8-17,19H2,1-5H3,(H,27,29)/t26-/m0/s1.

What are the key properties of methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 527.61 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 12048084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).