methyl (2S)-3-[4-[4-[(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C38H34N4O9 — CID 46221125

About methyl (2S)-3-[4-[4-[(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-[4-[(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 46221125) has the molecular formula C38H34N4O9 and a molecular weight of 690.71 g/mol. Its IUPAC name is methyl (2S)-3-[4-[4-[(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[4-[4-[(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 46221125
• Molecular Formula: C38H34N4O9
• Molecular Weight: 690.71 g/mol
• Exact Mass: 690.23
• IUPAC Name: methyl (2S)-3-[4-[4-[(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-n2cc(COc3ccc4c(c3)Oc3cc(O)ccc3C43OC(=O)c4ccccc43)nn2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H34N4O9/c1-37(2,3)51-36(46)39-31(35(45)47-4)17-22-9-11-24(12-10-22)42-20-23(40-41-42)21-48-26-14-16-30-33(19-26)49-32-18-25(43)13-15-29(32)38(30)28-8-6-5-7-27(28)34(44)50-38/h5-16,18-20,31,43H,17,21H2,1-4H3,(H,39,46)/t31-,38?/m0/s1
• InChIKey: KXJLHURQUWGSPS-LHSYUTFLSA-N
• XLogP: 5.73
• TPSA: 160.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.71
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[4-[(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[4-[4-[(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 46221125) is methyl (2S)-3-[4-[4-[(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[4-[4-[(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[4-[4-[(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(-n2cc(COc3ccc4c(c3)Oc3cc(O)ccc3C43OC(=O)c4ccccc43)nn2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-[4-[4-[(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is KXJLHURQUWGSPS-LHSYUTFLSA-N. The full InChI is InChI=1S/C38H34N4O9/c1-37(2,3)51-36(46)39-31(35(45)47-4)17-22-9-11-24(12-10-22)42-20-23(40-41-42)21-48-26-14-16-30-33(19-26)49-32-18-25(43)13-15-29(32)38(30)28-8-6-5-7-27(28)34(44)50-38/h5-16,18-20,31,43H,17,21H2,1-4H3,(H,39,46)/t31-,38?/m0/s1.

What are the key properties of methyl (2S)-3-[4-[4-[(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2S)-3-[4-[4-[(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 690.71 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[4-[4-[(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 46221125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).