(2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C26H28N2O5 — CID 91275341

About (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 91275341) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 91275341
• Molecular Formula: C26H28N2O5
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.20
• IUPAC Name: (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: C=Cc1ccc2c(c1)c(O[C@H]1CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)O)C1)nc1ccccc12
• InChI: InChI=1S/C26H28N2O5/c1-6-16-11-12-18-19-9-7-8-10-21(19)27-22(20(18)13-16)32-17-14-26(5,23(29)30)28(15-17)24(31)33-25(2,3)4/h6-13,17H,1,14-15H2,2-5H3,(H,29,30)/t17-,26+/m1/s1
• InChIKey: VVOJKLRCWNKXSF-QUGAMOGWSA-N
• XLogP: 5.26
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 91275341) is (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is C=Cc1ccc2c(c1)c(O[C@H]1CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)O)C1)nc1ccccc12.

What is the InChIKey of (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is VVOJKLRCWNKXSF-QUGAMOGWSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-6-16-11-12-18-19-9-7-8-10-21(19)27-22(20(18)13-16)32-17-14-26(5,23(29)30)28(15-17)24(31)33-25(2,3)4/h6-13,17H,1,14-15H2,2-5H3,(H,29,30)/t17-,26+/m1/s1.

What are the key properties of (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

(2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 448.52 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91275341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).