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

C20H28N6O11 — CID 18264512

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

4-amino-5-[[4-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18264512) has the molecular formula C20H28N6O11 and a molecular weight of 528.48 g/mol. Its IUPAC name is 4-amino-5-[[4-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[4-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18264512
• Molecular Formula: C20H28N6O11
• Molecular Weight: 528.48 g/mol
• Exact Mass: 528.18
• IUPAC Name: 4-amino-5-[[4-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C20H28N6O11/c21-10(1-3-14(27)28)17(33)24-11(2-4-15(29)30)18(34)25-12(6-16(31)32)19(35)26-13(20(36)37)5-9-7-22-8-23-9/h7-8,10-13H,1-6,21H2,(H,22,23)(H,24,33)(H,25,34)(H,26,35)(H,27,28)(H,29,30)(H,31,32)(H,36,37)
• InChIKey: PYTGASWYTUHIJI-UHFFFAOYSA-N
• XLogP: -2.98
• TPSA: 291.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-[[4-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 18264512) is 4-amino-5-[[4-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is PYTGASWYTUHIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O11/c21-10(1-3-14(27)28)17(33)24-11(2-4-15(29)30)18(34)25-12(6-16(31)32)19(35)26-13(20(36)37)5-9-7-22-8-23-9/h7-8,10-13H,1-6,21H2,(H,22,23)(H,24,33)(H,25,34)(H,26,35)(H,27,28)(H,29,30)(H,31,32)(H,36,37).

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

4-amino-5-[[4-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 528.48 g/mol, XLogP of -2.98, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[4-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18264512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).