[2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propylurea

C42H75N7O12 — CID 171804676

About [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propylurea

[2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propylurea (PubChem CID 171804676) has the molecular formula C42H75N7O12 and a molecular weight of 870.10 g/mol. Its IUPAC name is [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propylurea.

Molecular Properties

• Compound Name: [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propylurea
• PubChem CID: 171804676
• Molecular Formula: C42H75N7O12
• Molecular Weight: 870.10 g/mol
• Exact Mass: 869.55
• IUPAC Name: [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propylurea
• SMILES: CC.CC(C)C(=O)CCOCCOCCOCCOCCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)C(C)C)c(C(=O)NCCN)c1)C(C)C.CCCNC(N)=O
• InChI: InChI=1S/C36H59N5O11.C4H10N2O.C2H6/c1-24(2)30(42)9-13-48-15-17-50-19-20-51-18-16-49-14-10-31(43)41-33(25(3)4)35(46)39-22-32(44)40-28-8-7-27(23-52-36(47)26(5)6)29(21-28)34(45)38-12-11-37;1-2-3-6-4(5)7;1-2/h7-8,21,24-26,33H,9-20,22-23,37H2,1-6H3,(H,38,45)(H,39,46)(H,40,44)(H,41,43);2-3H2,1H3,(H3,5,6,7);1-2H3
• InChIKey: XWXZAWAZVQLHOP-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 277.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.10
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propylurea?

The IUPAC name of [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propylurea (CID 171804676) is [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propylurea.

What is the SMILES notation for [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propylurea?

The canonical SMILES for [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propylurea is CC.CC(C)C(=O)CCOCCOCCOCCOCCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)C(C)C)c(C(=O)NCCN)c1)C(C)C.CCCNC(N)=O.

What is the InChIKey of [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propylurea?

The InChIKey is XWXZAWAZVQLHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59N5O11.C4H10N2O.C2H6/c1-24(2)30(42)9-13-48-15-17-50-19-20-51-18-16-49-14-10-31(43)41-33(25(3)4)35(46)39-22-32(44)40-28-8-7-27(23-52-36(47)26(5)6)29(21-28)34(45)38-12-11-37;1-2-3-6-4(5)7;1-2/h7-8,21,24-26,33H,9-20,22-23,37H2,1-6H3,(H,38,45)(H,39,46)(H,40,44)(H,41,43);2-3H2,1H3,(H3,5,6,7);1-2H3.

What are the key properties of [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propylurea?

[2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propylurea has a molecular weight of 870.10 g/mol, XLogP of 2.43, 30 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propylurea is sourced from PubChem (CID 171804676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).