2-(1,3-dioxoisoindol-2-yl)oxy-2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-1-yl]-3-pyridinyl]oxy]propanoic acid

C27H29N5O8 — CID 129250611

About 2-(1,3-dioxoisoindol-2-yl)oxy-2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-1-yl]-3-pyridinyl]oxy]propanoic acid

2-(1,3-dioxoisoindol-2-yl)oxy-2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-1-yl]-3-pyridinyl]oxy]propanoic acid (PubChem CID 129250611) has the molecular formula C27H29N5O8 and a molecular weight of 551.56 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)oxy-2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-1-yl]-3-pyridinyl]oxy]propanoic acid.

Molecular Properties

• Compound Name: 2-(1,3-dioxoisoindol-2-yl)oxy-2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-1-yl]-3-pyridinyl]oxy]propanoic acid
• PubChem CID: 129250611
• Molecular Formula: C27H29N5O8
• Molecular Weight: 551.56 g/mol
• Exact Mass: 551.20
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)oxy-2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-1-yl]-3-pyridinyl]oxy]propanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCc1cn(-c2ccc(OC(C)(ON3C(=O)c4ccccc4C3=O)C(=O)O)cn2)cn1
• InChI: InChI=1S/C27H29N5O8/c1-26(2,3)39-25(37)28-13-7-8-17-15-31(16-30-17)21-12-11-18(14-29-21)38-27(4,24(35)36)40-32-22(33)19-9-5-6-10-20(19)23(32)34/h5-6,9-12,14-16H,7-8,13H2,1-4H3,(H,28,37)(H,35,36)
• InChIKey: FONGGQSEUAZDEI-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 162.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)oxy-2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-1-yl]-3-pyridinyl]oxy]propanoic acid?

The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)oxy-2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-1-yl]-3-pyridinyl]oxy]propanoic acid (CID 129250611) is 2-(1,3-dioxoisoindol-2-yl)oxy-2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-1-yl]-3-pyridinyl]oxy]propanoic acid.

What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)oxy-2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-1-yl]-3-pyridinyl]oxy]propanoic acid?

The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)oxy-2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-1-yl]-3-pyridinyl]oxy]propanoic acid is CC(C)(C)OC(=O)NCCCc1cn(-c2ccc(OC(C)(ON3C(=O)c4ccccc4C3=O)C(=O)O)cn2)cn1.

What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)oxy-2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-1-yl]-3-pyridinyl]oxy]propanoic acid?

The InChIKey is FONGGQSEUAZDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O8/c1-26(2,3)39-25(37)28-13-7-8-17-15-31(16-30-17)21-12-11-18(14-29-21)38-27(4,24(35)36)40-32-22(33)19-9-5-6-10-20(19)23(32)34/h5-6,9-12,14-16H,7-8,13H2,1-4H3,(H,28,37)(H,35,36).

What are the key properties of 2-(1,3-dioxoisoindol-2-yl)oxy-2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-1-yl]-3-pyridinyl]oxy]propanoic acid?

2-(1,3-dioxoisoindol-2-yl)oxy-2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-1-yl]-3-pyridinyl]oxy]propanoic acid has a molecular weight of 551.56 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxoisoindol-2-yl)oxy-2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-1-yl]-3-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 129250611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).