3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid

C25H33N5O6 — CID 70088943

About 3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid

3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid (PubChem CID 70088943) has the molecular formula C25H33N5O6 and a molecular weight of 499.57 g/mol. Its IUPAC name is 3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid
• PubChem CID: 70088943
• Molecular Formula: C25H33N5O6
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.24
• IUPAC Name: 3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid
• SMILES: COc1cc(CC(=O)NCCCNC(=O)NC(C)CC(=O)O)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C25H33N5O6/c1-16-7-4-5-8-19(16)29-25(35)30-20-10-9-18(14-21(20)36-3)15-22(31)26-11-6-12-27-24(34)28-17(2)13-23(32)33/h4-5,7-10,14,17H,6,11-13,15H2,1-3H3,(H,26,31)(H,32,33)(H2,27,28,34)(H2,29,30,35)
• InChIKey: OSASRPMJBHCCDV-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 157.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid?

The IUPAC name of 3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid (CID 70088943) is 3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid.

What is the SMILES notation for 3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid?

The canonical SMILES for 3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid is COc1cc(CC(=O)NCCCNC(=O)NC(C)CC(=O)O)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid?

The InChIKey is OSASRPMJBHCCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O6/c1-16-7-4-5-8-19(16)29-25(35)30-20-10-9-18(14-21(20)36-3)15-22(31)26-11-6-12-27-24(34)28-17(2)13-23(32)33/h4-5,7-10,14,17H,6,11-13,15H2,1-3H3,(H,26,31)(H,32,33)(H2,27,28,34)(H2,29,30,35).

What are the key properties of 3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid?

3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid has a molecular weight of 499.57 g/mol, XLogP of 2.86, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 70088943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).