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

C26H37N7O6 — CID 18294738

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

2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18294738) has the molecular formula C26H37N7O6 and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18294738
• Molecular Formula: C26H37N7O6
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.28
• IUPAC Name: 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C26H37N7O6/c1-3-15(2)22(28)25(37)32-19(12-17-13-29-14-30-17)24(36)31-18(9-10-21(27)34)23(35)33-20(26(38)39)11-16-7-5-4-6-8-16/h4-8,13-15,18-20,22H,3,9-12,28H2,1-2H3,(H2,27,34)(H,29,30)(H,31,36)(H,32,37)(H,33,35)(H,38,39)
• InChIKey: BJHFWQJJUWZWLZ-UHFFFAOYSA-N
• XLogP: -0.63
• TPSA: 222.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (CID 18294738) is 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

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

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

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

The InChIKey is BJHFWQJJUWZWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O6/c1-3-15(2)22(28)25(37)32-19(12-17-13-29-14-30-17)24(36)31-18(9-10-21(27)34)23(35)33-20(26(38)39)11-16-7-5-4-6-8-16/h4-8,13-15,18-20,22H,3,9-12,28H2,1-2H3,(H2,27,34)(H,29,30)(H,31,36)(H,32,37)(H,33,35)(H,38,39).

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

2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 543.63 g/mol, XLogP of -0.63, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18294738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).