2-acetamido-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid

C30H38N6O6 — CID 10188392

About 2-acetamido-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid

2-acetamido-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid (PubChem CID 10188392) has the molecular formula C30H38N6O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is 2-acetamido-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-acetamido-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
• PubChem CID: 10188392
• Molecular Formula: C30H38N6O6
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.29
• IUPAC Name: 2-acetamido-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
• SMILES: COc1cc(CC(=O)NC(CC(C)C)c2cn(CC(NC(C)=O)C(=O)O)cn2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C30H38N6O6/c1-18(2)12-24(25-15-36(17-31-25)16-26(29(39)40)32-20(4)37)33-28(38)14-21-10-11-23(27(13-21)42-5)35-30(41)34-22-9-7-6-8-19(22)3/h6-11,13,15,17-18,24,26H,12,14,16H2,1-5H3,(H,32,37)(H,33,38)(H,39,40)(H2,34,35,41)
• InChIKey: IBRUGBXQELNCGS-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 163.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?

The IUPAC name of 2-acetamido-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid (CID 10188392) is 2-acetamido-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid.

What is the SMILES notation for 2-acetamido-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?

The canonical SMILES for 2-acetamido-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid is COc1cc(CC(=O)NC(CC(C)C)c2cn(CC(NC(C)=O)C(=O)O)cn2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 2-acetamido-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?

The InChIKey is IBRUGBXQELNCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O6/c1-18(2)12-24(25-15-36(17-31-25)16-26(29(39)40)32-20(4)37)33-28(38)14-21-10-11-23(27(13-21)42-5)35-30(41)34-22-9-7-6-8-19(22)3/h6-11,13,15,17-18,24,26H,12,14,16H2,1-5H3,(H,32,37)(H,33,38)(H,39,40)(H2,34,35,41).

What are the key properties of 2-acetamido-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?

2-acetamido-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid has a molecular weight of 578.67 g/mol, XLogP of 3.88, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid is sourced from PubChem (CID 10188392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).