2-[[6-amino-2-[[4-carboxy-4-[[2-(dimethylamino)acetyl]amino]butanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoic acid

C21H34N6O9 — CID 171550281

About 2-[[6-amino-2-[[4-carboxy-4-[[2-(dimethylamino)acetyl]amino]butanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoic acid

2-[[6-amino-2-[[4-carboxy-4-[[2-(dimethylamino)acetyl]amino]butanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoic acid (PubChem CID 171550281) has the molecular formula C21H34N6O9 and a molecular weight of 514.54 g/mol. Its IUPAC name is 2-[[6-amino-2-[[4-carboxy-4-[[2-(dimethylamino)acetyl]amino]butanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[4-carboxy-4-[[2-(dimethylamino)acetyl]amino]butanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoic acid
• PubChem CID: 171550281
• Molecular Formula: C21H34N6O9
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.24
• IUPAC Name: 2-[[6-amino-2-[[4-carboxy-4-[[2-(dimethylamino)acetyl]amino]butanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoic acid
• SMILES: [H]/N=C/C(=O)CCC(NC(=O)C(CCC(=O)CN)NC(=O)CCC(NC(=O)CN(C)C)C(=O)O)C(=O)O
• InChI: InChI=1S/C21H34N6O9/c1-27(2)11-18(31)25-15(20(33)34)7-8-17(30)24-14(5-3-12(28)9-22)19(32)26-16(21(35)36)6-4-13(29)10-23/h10,14-16,23H,3-9,11,22H2,1-2H3,(H,24,30)(H,25,31)(H,26,32)(H,33,34)(H,35,36)/b23-10+
• InChIKey: HXMGXINNJSLJKA-AUEPDCJTSA-N
• XLogP: -2.74
• TPSA: 249.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[4-carboxy-4-[[2-(dimethylamino)acetyl]amino]butanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoic acid?

The IUPAC name of 2-[[6-amino-2-[[4-carboxy-4-[[2-(dimethylamino)acetyl]amino]butanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoic acid (CID 171550281) is 2-[[6-amino-2-[[4-carboxy-4-[[2-(dimethylamino)acetyl]amino]butanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[4-carboxy-4-[[2-(dimethylamino)acetyl]amino]butanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[4-carboxy-4-[[2-(dimethylamino)acetyl]amino]butanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoic acid is [H]/N=C/C(=O)CCC(NC(=O)C(CCC(=O)CN)NC(=O)CCC(NC(=O)CN(C)C)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[4-carboxy-4-[[2-(dimethylamino)acetyl]amino]butanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoic acid?

The InChIKey is HXMGXINNJSLJKA-AUEPDCJTSA-N. The full InChI is InChI=1S/C21H34N6O9/c1-27(2)11-18(31)25-15(20(33)34)7-8-17(30)24-14(5-3-12(28)9-22)19(32)26-16(21(35)36)6-4-13(29)10-23/h10,14-16,23H,3-9,11,22H2,1-2H3,(H,24,30)(H,25,31)(H,26,32)(H,33,34)(H,35,36)/b23-10+.

What are the key properties of 2-[[6-amino-2-[[4-carboxy-4-[[2-(dimethylamino)acetyl]amino]butanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoic acid?

2-[[6-amino-2-[[4-carboxy-4-[[2-(dimethylamino)acetyl]amino]butanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoic acid has a molecular weight of 514.54 g/mol, XLogP of -2.74, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[4-carboxy-4-[[2-(dimethylamino)acetyl]amino]butanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoic acid is sourced from PubChem (CID 171550281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).