1-O-benzyl 3-O-tert-butyl 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(phenylmethoxycarbonylamino)propanoyl]pyridazine-1,3-dicarboxylate

C36H34N4O9 — CID 18396557

About 1-O-benzyl 3-O-tert-butyl 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(phenylmethoxycarbonylamino)propanoyl]pyridazine-1,3-dicarboxylate

1-O-benzyl 3-O-tert-butyl 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(phenylmethoxycarbonylamino)propanoyl]pyridazine-1,3-dicarboxylate (PubChem CID 18396557) has the molecular formula C36H34N4O9 and a molecular weight of 666.69 g/mol. Its IUPAC name is 1-O-benzyl 3-O-tert-butyl 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(phenylmethoxycarbonylamino)propanoyl]pyridazine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-benzyl 3-O-tert-butyl 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(phenylmethoxycarbonylamino)propanoyl]pyridazine-1,3-dicarboxylate
• PubChem CID: 18396557
• Molecular Formula: C36H34N4O9
• Molecular Weight: 666.69 g/mol
• Exact Mass: 666.23
• IUPAC Name: 1-O-benzyl 3-O-tert-butyl 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(phenylmethoxycarbonylamino)propanoyl]pyridazine-1,3-dicarboxylate
• SMILES: CC(C)(C)OC(=O)C1=CC=CN(C(=O)OCc2ccccc2)N1C(=O)[C@H](CNC(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C36H34N4O9/c1-36(2,3)49-33(44)28-19-12-20-38(35(46)48-23-25-15-8-5-9-16-25)40(28)32(43)29(21-37-34(45)47-22-24-13-6-4-7-14-24)39-30(41)26-17-10-11-18-27(26)31(39)42/h4-20,29H,21-23H2,1-3H3,(H,37,45)/t29-/m0/s1
• InChIKey: GPCOMYALPHTQOY-LJAQVGFWSA-N
• XLogP: 4.71
• TPSA: 151.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.69
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-tert-butyl 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(phenylmethoxycarbonylamino)propanoyl]pyridazine-1,3-dicarboxylate?

The IUPAC name of 1-O-benzyl 3-O-tert-butyl 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(phenylmethoxycarbonylamino)propanoyl]pyridazine-1,3-dicarboxylate (CID 18396557) is 1-O-benzyl 3-O-tert-butyl 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(phenylmethoxycarbonylamino)propanoyl]pyridazine-1,3-dicarboxylate.

What is the SMILES notation for 1-O-benzyl 3-O-tert-butyl 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(phenylmethoxycarbonylamino)propanoyl]pyridazine-1,3-dicarboxylate?

The canonical SMILES for 1-O-benzyl 3-O-tert-butyl 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(phenylmethoxycarbonylamino)propanoyl]pyridazine-1,3-dicarboxylate is CC(C)(C)OC(=O)C1=CC=CN(C(=O)OCc2ccccc2)N1C(=O)[C@H](CNC(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of 1-O-benzyl 3-O-tert-butyl 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(phenylmethoxycarbonylamino)propanoyl]pyridazine-1,3-dicarboxylate?

The InChIKey is GPCOMYALPHTQOY-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H34N4O9/c1-36(2,3)49-33(44)28-19-12-20-38(35(46)48-23-25-15-8-5-9-16-25)40(28)32(43)29(21-37-34(45)47-22-24-13-6-4-7-14-24)39-30(41)26-17-10-11-18-27(26)31(39)42/h4-20,29H,21-23H2,1-3H3,(H,37,45)/t29-/m0/s1.

What are the key properties of 1-O-benzyl 3-O-tert-butyl 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(phenylmethoxycarbonylamino)propanoyl]pyridazine-1,3-dicarboxylate?

1-O-benzyl 3-O-tert-butyl 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(phenylmethoxycarbonylamino)propanoyl]pyridazine-1,3-dicarboxylate has a molecular weight of 666.69 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 3-O-tert-butyl 2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(phenylmethoxycarbonylamino)propanoyl]pyridazine-1,3-dicarboxylate is sourced from PubChem (CID 18396557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).