[2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propanamide;propylurea

C38H65N9O11 — CID 171804643

About [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propanamide;propylurea

[2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propanamide;propylurea (PubChem CID 171804643) has the molecular formula C38H65N9O11 and a molecular weight of 823.99 g/mol. Its IUPAC name is [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propanamide;propylurea.

Molecular Properties

• Compound Name: [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propanamide;propylurea
• PubChem CID: 171804643
• Molecular Formula: C38H65N9O11
• Molecular Weight: 823.99 g/mol
• Exact Mass: 823.48
• IUPAC Name: [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propanamide;propylurea
• SMILES: CCC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CNC(=O)CCOCCC(=O)C(C)C)C(C)C)cc1C(=O)NCCN.CCC(N)=O.CCCNC(N)=O
• InChI: InChI=1S/C31H48N6O9.C4H10N2O.C3H7NO/c1-6-28(42)46-18-21-7-8-22(15-23(21)30(43)33-12-11-32)36-26(40)17-35-31(44)29(20(4)5)37-27(41)16-34-25(39)10-14-45-13-9-24(38)19(2)3;1-2-3-6-4(5)7;1-2-3(4)5/h7-8,15,19-20,29H,6,9-14,16-18,32H2,1-5H3,(H,33,43)(H,34,39)(H,35,44)(H,36,40)(H,37,41);2-3H2,1H3,(H3,5,6,7);2H2,1H3,(H2,4,5)
• InChIKey: WPTHHVXPDWSWOG-UHFFFAOYSA-N
• XLogP: 0.11
• TPSA: 322.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.99
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

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-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propanamide;propylurea?

The IUPAC name of [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propanamide;propylurea (CID 171804643) is [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propanamide;propylurea.

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

The canonical SMILES for [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propanamide;propylurea is CCC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CNC(=O)CCOCCC(=O)C(C)C)C(C)C)cc1C(=O)NCCN.CCC(N)=O.CCCNC(N)=O.

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

The InChIKey is WPTHHVXPDWSWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N6O9.C4H10N2O.C3H7NO/c1-6-28(42)46-18-21-7-8-22(15-23(21)30(43)33-12-11-32)36-26(40)17-35-31(44)29(20(4)5)37-27(41)16-34-25(39)10-14-45-13-9-24(38)19(2)3;1-2-3-6-4(5)7;1-2-3(4)5/h7-8,15,19-20,29H,6,9-14,16-18,32H2,1-5H3,(H,33,43)(H,34,39)(H,35,44)(H,36,40)(H,37,41);2-3H2,1H3,(H3,5,6,7);2H2,1H3,(H2,4,5).

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

[2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propanamide;propylurea has a molecular weight of 823.99 g/mol, XLogP of 0.11, 24 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propanamide;propylurea is sourced from PubChem (CID 171804643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).