3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid

C28H36N4O6 — CID 157208290

About 3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid

3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid (PubChem CID 157208290) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid
• PubChem CID: 157208290
• Molecular Formula: C28H36N4O6
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.26
• IUPAC Name: 3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid
• SMILES: Cc1cc(CC(=O)c2cc(CC(=O)c3cc([N+](=O)[O-])cn3CC(C)C)cn2CC(C)C)cn1CCC(=O)O
• InChI: InChI=1S/C28H36N4O6/c1-18(2)13-30-16-22(11-27(34)25-12-23(32(37)38)17-31(25)14-19(3)4)9-24(30)26(33)10-21-8-20(5)29(15-21)7-6-28(35)36/h8-9,12,15-19H,6-7,10-11,13-14H2,1-5H3,(H,35,36)
• InChIKey: ARPJCUSGVUQGNK-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 129.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid?

The IUPAC name of 3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid (CID 157208290) is 3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid.

What is the SMILES notation for 3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid?

The canonical SMILES for 3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid is Cc1cc(CC(=O)c2cc(CC(=O)c3cc([N+](=O)[O-])cn3CC(C)C)cn2CC(C)C)cn1CCC(=O)O.

What is the InChIKey of 3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid?

The InChIKey is ARPJCUSGVUQGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-18(2)13-30-16-22(11-27(34)25-12-23(32(37)38)17-31(25)14-19(3)4)9-24(30)26(33)10-21-8-20(5)29(15-21)7-6-28(35)36/h8-9,12,15-19H,6-7,10-11,13-14H2,1-5H3,(H,35,36).

What are the key properties of 3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid?

3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid has a molecular weight of 524.62 g/mol, XLogP of 4.95, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 157208290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).