2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid

C24H34N6O6 — CID 18498031

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18498031) has the molecular formula C24H34N6O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18498031
• Molecular Formula: C24H34N6O6
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.25
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C24H34N6O6/c1-14(2)8-18(22(33)30-20(12-31)24(35)36)29-23(34)19(9-15-6-4-3-5-7-15)28-21(32)17(25)10-16-11-26-13-27-16/h3-7,11,13-14,17-20,31H,8-10,12,25H2,1-2H3,(H,26,27)(H,28,32)(H,29,34)(H,30,33)(H,35,36)
• InChIKey: WCAQJFAEBMJFDI-UHFFFAOYSA-N
• XLogP: -0.90
• TPSA: 199.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid (CID 18498031) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is WCAQJFAEBMJFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O6/c1-14(2)8-18(22(33)30-20(12-31)24(35)36)29-23(34)19(9-15-6-4-3-5-7-15)28-21(32)17(25)10-16-11-26-13-27-16/h3-7,11,13-14,17-20,31H,8-10,12,25H2,1-2H3,(H,26,27)(H,28,32)(H,29,34)(H,30,33)(H,35,36).

What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 502.57 g/mol, XLogP of -0.90, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18498031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).