2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C29H36N6O5 — CID 18500478

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18500478) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18500478
• Molecular Formula: C29H36N6O5
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.27
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C29H36N6O5/c1-18(2)25(35-26(36)22(30)15-21-16-31-17-32-21)28(38)33-23(13-19-9-5-3-6-10-19)27(37)34-24(29(39)40)14-20-11-7-4-8-12-20/h3-12,16-18,22-25H,13-15,30H2,1-2H3,(H,31,32)(H,33,38)(H,34,37)(H,35,36)(H,39,40)
• InChIKey: SRZYGOBSNDVFLY-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 179.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 18500478) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

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

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

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

The InChIKey is SRZYGOBSNDVFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O5/c1-18(2)25(35-26(36)22(30)15-21-16-31-17-32-21)28(38)33-23(13-19-9-5-3-6-10-19)27(37)34-24(29(39)40)14-20-11-7-4-8-12-20/h3-12,16-18,22-25H,13-15,30H2,1-2H3,(H,31,32)(H,33,38)(H,34,37)(H,35,36)(H,39,40).

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 548.64 g/mol, XLogP of 0.96, 14 rotatable bonds, 6 hydrogen bond donors, and 6 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-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18500478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).