[4-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea

C29H44N6O8 — CID 178093676

About [4-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea

[4-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea (PubChem CID 178093676) has the molecular formula C29H44N6O8 and a molecular weight of 604.71 g/mol. Its IUPAC name is [4-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea.

Molecular Properties

• Compound Name: [4-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea
• PubChem CID: 178093676
• Molecular Formula: C29H44N6O8
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.32
• IUPAC Name: [4-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea
• SMILES: CC(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CN2C(=O)CC(C)C2=O)C(C)C)cc1.CCCNC(N)=O
• InChI: InChI=1S/C25H34N4O7.C4H10N2O/c1-14(2)22(28-20(31)12-29-21(32)10-16(5)24(29)34)23(33)26-11-19(30)27-18-8-6-17(7-9-18)13-36-25(35)15(3)4;1-2-3-6-4(5)7/h6-9,14-16,22H,10-13H2,1-5H3,(H,26,33)(H,27,30)(H,28,31);2-3H2,1H3,(H3,5,6,7)
• InChIKey: OYMKWNHDKILDLM-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea?

The IUPAC name of [4-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea (CID 178093676) is [4-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea.

What is the SMILES notation for [4-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea?

The canonical SMILES for [4-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea is CC(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CN2C(=O)CC(C)C2=O)C(C)C)cc1.CCCNC(N)=O.

What is the InChIKey of [4-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea?

The InChIKey is OYMKWNHDKILDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O7.C4H10N2O/c1-14(2)22(28-20(31)12-29-21(32)10-16(5)24(29)34)23(33)26-11-19(30)27-18-8-6-17(7-9-18)13-36-25(35)15(3)4;1-2-3-6-4(5)7/h6-9,14-16,22H,10-13H2,1-5H3,(H,26,33)(H,27,30)(H,28,31);2-3H2,1H3,(H3,5,6,7).

What are the key properties of [4-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea?

[4-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea has a molecular weight of 604.71 g/mol, XLogP of 1.04, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea is sourced from PubChem (CID 178093676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).