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

C20H33N7O7 — CID 18297958

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

4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 18297958) has the molecular formula C20H33N7O7 and a molecular weight of 483.53 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18297958
• Molecular Formula: C20H33N7O7
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.24
• IUPAC Name: 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)O)C(C)O
• InChI: InChI=1S/C20H33N7O7/c1-4-9(2)15(22)18(31)27-16(10(3)28)19(32)25-12(5-11-7-23-8-24-11)17(30)26-13(20(33)34)6-14(21)29/h7-10,12-13,15-16,28H,4-6,22H2,1-3H3,(H2,21,29)(H,23,24)(H,25,32)(H,26,30)(H,27,31)(H,33,34)
• InChIKey: BOODSBJSDILPIO-UHFFFAOYSA-N
• XLogP: -2.88
• TPSA: 242.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	-2.88
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-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (CID 18297958) is 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.

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

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

The InChIKey is BOODSBJSDILPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O7/c1-4-9(2)15(22)18(31)27-16(10(3)28)19(32)25-12(5-11-7-23-8-24-11)17(30)26-13(20(33)34)6-14(21)29/h7-10,12-13,15-16,28H,4-6,22H2,1-3H3,(H2,21,29)(H,23,24)(H,25,32)(H,26,30)(H,27,31)(H,33,34).

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

4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 483.53 g/mol, XLogP of -2.88, 14 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-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18297958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).