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

C24H25BrN2O5 — CID 91065488

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

(2S,4R)-4-(8-bromophenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 91065488) has the molecular formula C24H25BrN2O5 and a molecular weight of 501.38 g/mol. Its IUPAC name is (2S,4R)-4-(8-bromophenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-(8-bromophenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 91065488
• Molecular Formula: C24H25BrN2O5
• Molecular Weight: 501.38 g/mol
• Exact Mass: 500.09
• IUPAC Name: (2S,4R)-4-(8-bromophenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@H](Oc2nc3ccccc3c3ccc(Br)cc23)C[C@@]1(C)C(=O)O
• InChI: InChI=1S/C24H25BrN2O5/c1-23(2,3)32-22(30)27-13-15(12-24(27,4)21(28)29)31-20-18-11-14(25)9-10-16(18)17-7-5-6-8-19(17)26-20/h5-11,15H,12-13H2,1-4H3,(H,28,29)/t15-,24+/m1/s1
• InChIKey: RNGFQVDVYHHERB-MYYSRTQBSA-N
• XLogP: 5.38
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.38
LogP ≤ 5	5.38
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-bromophenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-4-(8-bromophenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 91065488) is (2S,4R)-4-(8-bromophenanthridin-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-bromophenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-4-(8-bromophenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](Oc2nc3ccccc3c3ccc(Br)cc23)C[C@@]1(C)C(=O)O.

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

The InChIKey is RNGFQVDVYHHERB-MYYSRTQBSA-N. The full InChI is InChI=1S/C24H25BrN2O5/c1-23(2,3)32-22(30)27-13-15(12-24(27,4)21(28)29)31-20-18-11-14(25)9-10-16(18)17-7-5-6-8-19(17)26-20/h5-11,15H,12-13H2,1-4H3,(H,28,29)/t15-,24+/m1/s1.

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

(2S,4R)-4-(8-bromophenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 501.38 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(8-bromophenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91065488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).