4-amino-5-[[6-amino-1-[[4-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C21H37N5O9 — CID 22697110

About 4-amino-5-[[6-amino-1-[[4-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[6-amino-1-[[4-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22697110) has the molecular formula C21H37N5O9 and a molecular weight of 503.55 g/mol. Its IUPAC name is 4-amino-5-[[6-amino-1-[[4-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[6-amino-1-[[4-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22697110
• Molecular Formula: C21H37N5O9
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.26
• IUPAC Name: 4-amino-5-[[6-amino-1-[[4-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C21H37N5O9/c1-11(2)17(21(34)35)26-20(33)14(7-9-16(29)30)25-19(32)13(5-3-4-10-22)24-18(31)12(23)6-8-15(27)28/h11-14,17H,3-10,22-23H2,1-2H3,(H,24,31)(H,25,32)(H,26,33)(H,27,28)(H,29,30)(H,34,35)
• InChIKey: GMRBPNZSZUKKBZ-UHFFFAOYSA-N
• XLogP: -1.63
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[6-amino-1-[[4-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[6-amino-1-[[4-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 22697110) is 4-amino-5-[[6-amino-1-[[4-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[6-amino-1-[[4-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[6-amino-1-[[4-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)CCC(=O)O)C(=O)O.

What is the InChIKey of 4-amino-5-[[6-amino-1-[[4-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is GMRBPNZSZUKKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O9/c1-11(2)17(21(34)35)26-20(33)14(7-9-16(29)30)25-19(32)13(5-3-4-10-22)24-18(31)12(23)6-8-15(27)28/h11-14,17H,3-10,22-23H2,1-2H3,(H,24,31)(H,25,32)(H,26,33)(H,27,28)(H,29,30)(H,34,35).

What are the key properties of 4-amino-5-[[6-amino-1-[[4-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[6-amino-1-[[4-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 503.55 g/mol, XLogP of -1.63, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[6-amino-1-[[4-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22697110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).