4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

C19H31N7O7 — CID 18500527

About 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (PubChem CID 18500527) has the molecular formula C19H31N7O7 and a molecular weight of 469.50 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18500527
• Molecular Formula: C19H31N7O7
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.23
• IUPAC Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)O)C(C)O
• InChI: InChI=1S/C19H31N7O7/c1-8(2)14(25-16(29)11(20)4-10-6-22-7-23-10)17(30)26-15(9(3)27)18(31)24-12(19(32)33)5-13(21)28/h6-9,11-12,14-15,27H,4-5,20H2,1-3H3,(H2,21,28)(H,22,23)(H,24,31)(H,25,29)(H,26,30)(H,32,33)
• InChIKey: ZENAFIDTYBFKNJ-UHFFFAOYSA-N
• XLogP: -3.27
• TPSA: 242.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• 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 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (CID 18500527) is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

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

What is the InChIKey of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

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

What are the key properties of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 469.50 g/mol, XLogP of -3.27, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18500527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).