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

C36H63N5O10 — CID 171804691

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

[4-[[2-[[3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea (PubChem CID 171804691) has the molecular formula C36H63N5O10 and a molecular weight of 725.93 g/mol. Its IUPAC name is [4-[[2-[[3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea.

Molecular Properties

• Compound Name: [4-[[2-[[3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea
• PubChem CID: 171804691
• Molecular Formula: C36H63N5O10
• Molecular Weight: 725.93 g/mol
• Exact Mass: 725.46
• IUPAC Name: [4-[[2-[[3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea
• SMILES: CC(C)C(=O)CCOCCOCCOCCOCCNC(C(=O)NCC(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C.CCCNC(N)=O
• InChI: InChI=1S/C32H53N3O9.C4H10N2O/c1-23(2)28(36)11-13-40-15-17-42-19-20-43-18-16-41-14-12-33-30(24(3)4)31(38)34-21-29(37)35-27-9-7-26(8-10-27)22-44-32(39)25(5)6;1-2-3-6-4(5)7/h7-10,23-25,30,33H,11-22H2,1-6H3,(H,34,38)(H,35,37);2-3H2,1H3,(H3,5,6,7)
• InChIKey: DNBIUQNOPBKFDG-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 205.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.93
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[[2-[[3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea (CID 171804691) is [4-[[2-[[3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea.

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

The canonical SMILES for [4-[[2-[[3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea is CC(C)C(=O)CCOCCOCCOCCOCCNC(C(=O)NCC(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C.CCCNC(N)=O.

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

The InChIKey is DNBIUQNOPBKFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N3O9.C4H10N2O/c1-23(2)28(36)11-13-40-15-17-42-19-20-43-18-16-41-14-12-33-30(24(3)4)31(38)34-21-29(37)35-27-9-7-26(8-10-27)22-44-32(39)25(5)6;1-2-3-6-4(5)7/h7-10,23-25,30,33H,11-22H2,1-6H3,(H,34,38)(H,35,37);2-3H2,1H3,(H3,5,6,7).

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

[4-[[2-[[3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea has a molecular weight of 725.93 g/mol, XLogP of 2.80, 27 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea is sourced from PubChem (CID 171804691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).