[2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium

C25H44N7O9+ — CID 171550321

About [2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium

[2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium (PubChem CID 171550321) has the molecular formula C25H44N7O9+ and a molecular weight of 586.67 g/mol. Its IUPAC name is [2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium.

Molecular Properties

• Compound Name: [2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium
• PubChem CID: 171550321
• Molecular Formula: C25H44N7O9+
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.32
• IUPAC Name: [2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium
• SMILES: [H]/N=C/C(=O)CCC(NC(=O)C(CCC(=O)CN)NC(=O)CCC(NC(=O)CN(C)C)C(=O)OC(C)(C)C)C(=O)O[NH3+]
• InChI: InChI=1S/C25H43N7O9/c1-25(2,3)40-23(38)18(30-21(36)14-32(4)5)10-11-20(35)29-17(8-6-15(33)12-26)22(37)31-19(24(39)41-28)9-7-16(34)13-27/h13,17-19,27H,6-12,14,26H2,1-5,28H3,(H2-,29,30,31,35,36,37)/p+1/b27-13+
• InChIKey: KABBFUUMGYEILR-UVHMKAGCSA-O
• XLogP: -2.87
• TPSA: 254.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium?

The IUPAC name of [2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium (CID 171550321) is [2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium.

What is the SMILES notation for [2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium?

The canonical SMILES for [2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium is [H]/N=C/C(=O)CCC(NC(=O)C(CCC(=O)CN)NC(=O)CCC(NC(=O)CN(C)C)C(=O)OC(C)(C)C)C(=O)O[NH3+].

What is the InChIKey of [2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium?

The InChIKey is KABBFUUMGYEILR-UVHMKAGCSA-O. The full InChI is InChI=1S/C25H43N7O9/c1-25(2,3)40-23(38)18(30-21(36)14-32(4)5)10-11-20(35)29-17(8-6-15(33)12-26)22(37)31-19(24(39)41-28)9-7-16(34)13-27/h13,17-19,27H,6-12,14,26H2,1-5,28H3,(H2-,29,30,31,35,36,37)/p+1/b27-13+.

What are the key properties of [2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium?

[2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium has a molecular weight of 586.67 g/mol, XLogP of -2.87, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium is sourced from PubChem (CID 171550321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).