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

C33H38N4O6 — CID 149384382

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

3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid (PubChem CID 149384382) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is 3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-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-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid
• PubChem CID: 149384382
• Molecular Formula: C33H38N4O6
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.28
• IUPAC Name: 3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-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-])cn3CCCc3ccccc3)cn2CC(C)C)cn1CCC(=O)O
• InChI: InChI=1S/C33H38N4O6/c1-23(2)19-36-21-27(15-29(36)31(38)16-26-14-24(3)34(20-26)13-11-33(40)41)17-32(39)30-18-28(37(42)43)22-35(30)12-7-10-25-8-5-4-6-9-25/h4-6,8-9,14-15,18,20-23H,7,10-13,16-17,19H2,1-3H3,(H,40,41)
• InChIKey: YMHBLUGADNXOBK-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 129.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	5.92
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-[4-nitro-1-(3-phenylpropyl)pyrrol-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-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid (CID 149384382) is 3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-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-[4-nitro-1-(3-phenylpropyl)pyrrol-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-[4-nitro-1-(3-phenylpropyl)pyrrol-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-])cn3CCCc3ccccc3)cn2CC(C)C)cn1CCC(=O)O.

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

The InChIKey is YMHBLUGADNXOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O6/c1-23(2)19-36-21-27(15-29(36)31(38)16-26-14-24(3)34(20-26)13-11-33(40)41)17-32(39)30-18-28(37(42)43)22-35(30)12-7-10-25-8-5-4-6-9-25/h4-6,8-9,14-15,18,20-23H,7,10-13,16-17,19H2,1-3H3,(H,40,41).

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

3-[2-methyl-4-[2-[1-(2-methylpropyl)-4-[2-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid has a molecular weight of 586.69 g/mol, XLogP of 5.92, 16 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-[4-nitro-1-(3-phenylpropyl)pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 149384382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).