3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[1-(2-methylpropyl)-4-nitropyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid

C28H36N6O8 — CID 137411466

About 3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[1-(2-methylpropyl)-4-nitropyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid

3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[1-(2-methylpropyl)-4-nitropyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid (PubChem CID 137411466) has the molecular formula C28H36N6O8 and a molecular weight of 584.63 g/mol. Its IUPAC name is 3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[1-(2-methylpropyl)-4-nitropyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[1-(2-methylpropyl)-4-nitropyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid
• PubChem CID: 137411466
• Molecular Formula: C28H36N6O8
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.26
• IUPAC Name: 3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[1-(2-methylpropyl)-4-nitropyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid
• SMILES: CCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3CC(C)C)cn2CC(C)C)cn1CCC(=O)O
• InChI: InChI=1S/C28H36N6O8/c1-6-42-28(39)24-10-20(14-31(24)8-7-25(35)36)30-26(37)22-9-19(15-32(22)12-17(2)3)29-27(38)23-11-21(34(40)41)16-33(23)13-18(4)5/h9-11,14-18H,6-8,12-13H2,1-5H3,(H,29,38)(H,30,37)(H,35,36)
• InChIKey: MWECPJRJWWIHSX-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 179.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[1-(2-methylpropyl)-4-nitropyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid?

The IUPAC name of 3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[1-(2-methylpropyl)-4-nitropyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid (CID 137411466) is 3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[1-(2-methylpropyl)-4-nitropyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid.

What is the SMILES notation for 3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[1-(2-methylpropyl)-4-nitropyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid?

The canonical SMILES for 3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[1-(2-methylpropyl)-4-nitropyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid is CCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3CC(C)C)cn2CC(C)C)cn1CCC(=O)O.

What is the InChIKey of 3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[1-(2-methylpropyl)-4-nitropyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid?

The InChIKey is MWECPJRJWWIHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O8/c1-6-42-28(39)24-10-20(14-31(24)8-7-25(35)36)30-26(37)22-9-19(15-32(22)12-17(2)3)29-27(38)23-11-21(34(40)41)16-33(23)13-18(4)5/h9-11,14-18H,6-8,12-13H2,1-5H3,(H,29,38)(H,30,37)(H,35,36).

What are the key properties of 3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[1-(2-methylpropyl)-4-nitropyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid?

3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[1-(2-methylpropyl)-4-nitropyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid has a molecular weight of 584.63 g/mol, XLogP of 4.47, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[1-(2-methylpropyl)-4-nitropyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 137411466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).