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

C20H32N6O7 — CID 22705719

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

4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid (PubChem CID 22705719) has the molecular formula C20H32N6O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
• PubChem CID: 22705719
• Molecular Formula: C20H32N6O7
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.23
• IUPAC Name: 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C20H32N6O7/c1-10(2)6-13(21)17(29)26-15(7-12-8-22-9-23-12)19(31)25-14(4-5-16(27)28)18(30)24-11(3)20(32)33/h8-11,13-15H,4-7,21H2,1-3H3,(H,22,23)(H,24,30)(H,25,31)(H,26,29)(H,27,28)(H,32,33)
• InChIKey: AZFQUWQSJPUVHN-UHFFFAOYSA-N
• XLogP: -1.25
• TPSA: 216.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid (CID 22705719) is 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid.

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

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

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

The InChIKey is AZFQUWQSJPUVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O7/c1-10(2)6-13(21)17(29)26-15(7-12-8-22-9-23-12)19(31)25-14(4-5-16(27)28)18(30)24-11(3)20(32)33/h8-11,13-15H,4-7,21H2,1-3H3,(H,22,23)(H,24,30)(H,25,31)(H,26,29)(H,27,28)(H,32,33).

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

4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid has a molecular weight of 468.51 g/mol, XLogP of -1.25, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 22705719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).