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

C17H27N7O8 — CID 18499061

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

2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18499061) has the molecular formula C17H27N7O8 and a molecular weight of 457.44 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18499061
• Molecular Formula: C17H27N7O8
• Molecular Weight: 457.44 g/mol
• Exact Mass: 457.19
• IUPAC Name: 2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(O)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C17H27N7O8/c1-7(26)13(24-14(28)9(18)2-8-4-20-6-21-8)16(30)22-10(3-12(19)27)15(29)23-11(5-25)17(31)32/h4,6-7,9-11,13,25-26H,2-3,5,18H2,1H3,(H2,19,27)(H,20,21)(H,22,30)(H,23,29)(H,24,28)(H,31,32)
• InChIKey: JRGRINKWJZDNDJ-UHFFFAOYSA-N
• XLogP: -4.93
• TPSA: 262.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.44
LogP ≤ 5	-4.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (CID 18499061) is 2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is JRGRINKWJZDNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O8/c1-7(26)13(24-14(28)9(18)2-8-4-20-6-21-8)16(30)22-10(3-12(19)27)15(29)23-11(5-25)17(31)32/h4,6-7,9-11,13,25-26H,2-3,5,18H2,1H3,(H2,19,27)(H,20,21)(H,22,30)(H,23,29)(H,24,28)(H,31,32).

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

2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 457.44 g/mol, XLogP of -4.93, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18499061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).