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

C20H31N7O9 — CID 18499112

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

5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18499112) has the molecular formula C20H31N7O9 and a molecular weight of 513.51 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18499112
• Molecular Formula: C20H31N7O9
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.22
• IUPAC Name: 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C20H31N7O9/c1-9(28)16(27-17(32)11(21)6-10-7-23-8-24-10)19(34)25-12(3-5-15(30)31)18(33)26-13(20(35)36)2-4-14(22)29/h7-9,11-13,16,28H,2-6,21H2,1H3,(H2,22,29)(H,23,24)(H,25,34)(H,26,33)(H,27,32)(H,30,31)(H,35,36)
• InChIKey: MMNXKBUPYORMSY-UHFFFAOYSA-N
• XLogP: -3.67
• TPSA: 279.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	-3.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid (CID 18499112) is 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is MMNXKBUPYORMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O9/c1-9(28)16(27-17(32)11(21)6-10-7-23-8-24-10)19(34)25-12(3-5-15(30)31)18(33)26-13(20(35)36)2-4-14(22)29/h7-9,11-13,16,28H,2-6,21H2,1H3,(H2,22,29)(H,23,24)(H,25,34)(H,26,33)(H,27,32)(H,30,31)(H,35,36).

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

5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 513.51 g/mol, XLogP of -3.67, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18499112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).