[2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propanoic acid;propylurea

C44H75N7O15 — CID 171804668

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

[2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propanoic acid;propylurea (PubChem CID 171804668) has the molecular formula C44H75N7O15 and a molecular weight of 942.12 g/mol. Its IUPAC name is [2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propanoic acid;propylurea.

Molecular Properties

• Compound Name: [2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propanoic acid;propylurea
• PubChem CID: 171804668
• Molecular Formula: C44H75N7O15
• Molecular Weight: 942.12 g/mol
• Exact Mass: 941.53
• IUPAC Name: [2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propanoic acid;propylurea
• SMILES: CCC(=O)O.CCCNC(N)=O.CNC(=O)c1cc(NC(=O)CNC(=O)C(NC(=O)CNC(=O)CCOCCOCCOCCOCCC(=O)C(C)C)C(C)C)ccc1COC(=O)C(C)C
• InChI: InChI=1S/C37H59N5O12.C4H10N2O.C3H6O2/c1-24(2)30(43)10-12-50-14-16-52-18-19-53-17-15-51-13-11-31(44)39-21-33(46)42-34(25(3)4)36(48)40-22-32(45)41-28-9-8-27(23-54-37(49)26(5)6)29(20-28)35(47)38-7;1-2-3-6-4(5)7;1-2-3(4)5/h8-9,20,24-26,34H,10-19,21-23H2,1-7H3,(H,38,47)(H,39,44)(H,40,48)(H,41,45)(H,42,46);2-3H2,1H3,(H3,5,6,7);2H2,1H3,(H,4,5)
• InChIKey: QHLBAHBEKLAGBN-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 318.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.12
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propanoic acid;propylurea (CID 171804668) is [2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propanoic acid;propylurea.

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

The canonical SMILES for [2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propanoic acid;propylurea is CCC(=O)O.CCCNC(N)=O.CNC(=O)c1cc(NC(=O)CNC(=O)C(NC(=O)CNC(=O)CCOCCOCCOCCOCCC(=O)C(C)C)C(C)C)ccc1COC(=O)C(C)C.

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

The InChIKey is QHLBAHBEKLAGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N5O12.C4H10N2O.C3H6O2/c1-24(2)30(43)10-12-50-14-16-52-18-19-53-17-15-51-13-11-31(44)39-21-33(46)42-34(25(3)4)36(48)40-22-32(45)41-28-9-8-27(23-54-37(49)26(5)6)29(20-28)35(47)38-7;1-2-3-6-4(5)7;1-2-3(4)5/h8-9,20,24-26,34H,10-19,21-23H2,1-7H3,(H,38,47)(H,39,44)(H,40,48)(H,41,45)(H,42,46);2-3H2,1H3,(H3,5,6,7);2H2,1H3,(H,4,5).

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

[2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propanoic acid;propylurea has a molecular weight of 942.12 g/mol, XLogP of 1.67, 31 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propanoic acid;propylurea is sourced from PubChem (CID 171804668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).