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

C25H36N6O6 — CID 18748485

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18748485) has the molecular formula C25H36N6O6 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18748485
• Molecular Formula: C25H36N6O6
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.27
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C25H36N6O6/c1-4-14(2)21(24(35)30-19(25(36)37)10-16-8-6-5-7-9-16)31-22(33)18(11-17-12-27-13-28-17)29-23(34)20(26)15(3)32/h5-9,12-15,18-21,32H,4,10-11,26H2,1-3H3,(H,27,28)(H,29,34)(H,30,35)(H,31,33)(H,36,37)
• InChIKey: PEHIOZOXORDOOR-UHFFFAOYSA-N
• XLogP: -0.51
• TPSA: 199.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	-0.51
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-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 18748485) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid.

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

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

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

The InChIKey is PEHIOZOXORDOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O6/c1-4-14(2)21(24(35)30-19(25(36)37)10-16-8-6-5-7-9-16)31-22(33)18(11-17-12-27-13-28-17)29-23(34)20(26)15(3)32/h5-9,12-15,18-21,32H,4,10-11,26H2,1-3H3,(H,27,28)(H,29,34)(H,30,35)(H,31,33)(H,36,37).

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 516.60 g/mol, XLogP of -0.51, 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-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18748485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).