4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C18H28N6O9 — CID 22699150

About 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22699150) has the molecular formula C18H28N6O9 and a molecular weight of 472.46 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22699150
• Molecular Formula: C18H28N6O9
• Molecular Weight: 472.46 g/mol
• Exact Mass: 472.19
• IUPAC Name: 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C18H28N6O9/c1-8(26)14(24-15(29)10(19)2-3-13(27)28)17(31)22-11(4-9-5-20-7-21-9)16(30)23-12(6-25)18(32)33/h5,7-8,10-12,14,25-26H,2-4,6,19H2,1H3,(H,20,21)(H,22,31)(H,23,30)(H,24,29)(H,27,28)(H,32,33)
• InChIKey: XQNADNFHETVOQS-UHFFFAOYSA-N
• XLogP: -3.94
• TPSA: 257.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.46
LogP ≤ 5	-3.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 22699150) is 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is XQNADNFHETVOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O9/c1-8(26)14(24-15(29)10(19)2-3-13(27)28)17(31)22-11(4-9-5-20-7-21-9)16(30)23-12(6-25)18(32)33/h5,7-8,10-12,14,25-26H,2-4,6,19H2,1H3,(H,20,21)(H,22,31)(H,23,30)(H,24,29)(H,27,28)(H,32,33).

What are the key properties of 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 472.46 g/mol, XLogP of -3.94, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22699150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).