4-amino-5-[[1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C20H36N6O9 — CID 22699201

About 4-amino-5-[[1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22699201) has the molecular formula C20H36N6O9 and a molecular weight of 504.54 g/mol. Its IUPAC name is 4-amino-5-[[1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22699201
• Molecular Formula: C20H36N6O9
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.25
• IUPAC Name: 4-amino-5-[[1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-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(CCCCN)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C20H36N6O9/c1-10(27)16(26-17(31)11(22)5-8-15(29)30)19(33)24-12(4-2-3-9-21)18(32)25-13(20(34)35)6-7-14(23)28/h10-13,16,27H,2-9,21-22H2,1H3,(H2,23,28)(H,24,33)(H,25,32)(H,26,31)(H,29,30)(H,34,35)
• InChIKey: RPFHGBDGXZOYEH-UHFFFAOYSA-N
• XLogP: -3.51
• TPSA: 277.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	-3.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-[[1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 22699201) is 4-amino-5-[[1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-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(CCCCN)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-5-[[1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is RPFHGBDGXZOYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O9/c1-10(27)16(26-17(31)11(22)5-8-15(29)30)19(33)24-12(4-2-3-9-21)18(32)25-13(20(34)35)6-7-14(23)28/h10-13,16,27H,2-9,21-22H2,1H3,(H2,23,28)(H,24,33)(H,25,32)(H,26,31)(H,29,30)(H,34,35).

What are the key properties of 4-amino-5-[[1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 504.54 g/mol, XLogP of -3.51, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22699201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).