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

C19H31N7O7 — CID 22655465

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

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 22655465) has the molecular formula C19H31N7O7 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 22655465
• Molecular Formula: C19H31N7O7
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.23
• IUPAC Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CC(N)=O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C19H31N7O7/c1-3-9(2)15(18(31)25-13(7-27)19(32)33)26-17(30)12(4-10-6-22-8-23-10)24-16(29)11(20)5-14(21)28/h6,8-9,11-13,15,27H,3-5,7,20H2,1-2H3,(H2,21,28)(H,22,23)(H,24,29)(H,25,31)(H,26,30)(H,32,33)
• InChIKey: GPPAIQAZFWOQMU-UHFFFAOYSA-N
• XLogP: -3.27
• TPSA: 242.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	-3.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid (CID 22655465) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is GPPAIQAZFWOQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O7/c1-3-9(2)15(18(31)25-13(7-27)19(32)33)26-17(30)12(4-10-6-22-8-23-10)24-16(29)11(20)5-14(21)28/h6,8-9,11-13,15,27H,3-5,7,20H2,1-2H3,(H2,21,28)(H,22,23)(H,24,29)(H,25,31)(H,26,30)(H,32,33).

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

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 469.50 g/mol, XLogP of -3.27, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 22655465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).