6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea

C31H48N6O8 — CID 144713686

About 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea

6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea (PubChem CID 144713686) has the molecular formula C31H48N6O8 and a molecular weight of 632.76 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea.

Molecular Properties

• Compound Name: 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea
• PubChem CID: 144713686
• Molecular Formula: C31H48N6O8
• Molecular Weight: 632.76 g/mol
• Exact Mass: 632.35
• IUPAC Name: 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea
• SMILES: CC(=O)OCc1ccc(NC(=O)CNC=O)cc1.CC(C)C(C)NC(=O)CCCCCN1C(=O)C=CC1=O.CCCNC(N)=O
• InChI: InChI=1S/C15H24N2O3.C12H14N2O4.C4H10N2O/c1-11(2)12(3)16-13(18)7-5-4-6-10-17-14(19)8-9-15(17)20;1-9(16)18-7-10-2-4-11(5-3-10)14-12(17)6-13-8-15;1-2-3-6-4(5)7/h8-9,11-12H,4-7,10H2,1-3H3,(H,16,18);2-5,8H,6-7H2,1H3,(H,13,15)(H,14,17);2-3H2,1H3,(H3,5,6,7)
• InChIKey: GLYWDKWCLVELNM-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.76
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea?

The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea (CID 144713686) is 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea.

What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea?

The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea is CC(=O)OCc1ccc(NC(=O)CNC=O)cc1.CC(C)C(C)NC(=O)CCCCCN1C(=O)C=CC1=O.CCCNC(N)=O.

What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea?

The InChIKey is GLYWDKWCLVELNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3.C12H14N2O4.C4H10N2O/c1-11(2)12(3)16-13(18)7-5-4-6-10-17-14(19)8-9-15(17)20;1-9(16)18-7-10-2-4-11(5-3-10)14-12(17)6-13-8-15;1-2-3-6-4(5)7/h8-9,11-12H,4-7,10H2,1-3H3,(H,16,18);2-5,8H,6-7H2,1H3,(H,13,15)(H,14,17);2-3H2,1H3,(H3,5,6,7).

What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea?

6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea has a molecular weight of 632.76 g/mol, XLogP of 2.13, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea is sourced from PubChem (CID 144713686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).