2-[[2-[[4-carboxy-2-[[2-[3-[2-[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid

C29H48N6O14 — CID 138528935

About 2-[[2-[[4-carboxy-2-[[2-[3-[2-[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid

2-[[2-[[4-carboxy-2-[[2-[3-[2-[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid (PubChem CID 138528935) has the molecular formula C29H48N6O14 and a molecular weight of 704.73 g/mol. Its IUPAC name is 2-[[2-[[4-carboxy-2-[[2-[3-[2-[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-carboxy-2-[[2-[3-[2-[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid
• PubChem CID: 138528935
• Molecular Formula: C29H48N6O14
• Molecular Weight: 704.73 g/mol
• Exact Mass: 704.32
• IUPAC Name: 2-[[2-[[4-carboxy-2-[[2-[3-[2-[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid
• SMILES: CNCCCCC(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)CCOCCOCCC(=O)ON(C)C(=O)CCC=O)C(=O)O
• InChI: InChI=1S/C29H48N6O14/c1-30-12-4-3-6-21(29(45)46)34-24(39)19-32-28(44)20(8-9-26(41)42)33-23(38)18-31-22(37)10-14-47-16-17-48-15-11-27(43)49-35(2)25(40)7-5-13-36/h13,20-21,30H,3-12,14-19H2,1-2H3,(H,31,37)(H,32,44)(H,33,38)(H,34,39)(H,41,42)(H,45,46)
• InChIKey: NROFALMWTIBKKE-UHFFFAOYSA-N
• XLogP: -2.76
• TPSA: 285.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.73
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-carboxy-2-[[2-[3-[2-[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid?

The IUPAC name of 2-[[2-[[4-carboxy-2-[[2-[3-[2-[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid (CID 138528935) is 2-[[2-[[4-carboxy-2-[[2-[3-[2-[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid.

What is the SMILES notation for 2-[[2-[[4-carboxy-2-[[2-[3-[2-[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid?

The canonical SMILES for 2-[[2-[[4-carboxy-2-[[2-[3-[2-[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid is CNCCCCC(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)CCOCCOCCC(=O)ON(C)C(=O)CCC=O)C(=O)O.

What is the InChIKey of 2-[[2-[[4-carboxy-2-[[2-[3-[2-[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid?

The InChIKey is NROFALMWTIBKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N6O14/c1-30-12-4-3-6-21(29(45)46)34-24(39)19-32-28(44)20(8-9-26(41)42)33-23(38)18-31-22(37)10-14-47-16-17-48-15-11-27(43)49-35(2)25(40)7-5-13-36/h13,20-21,30H,3-12,14-19H2,1-2H3,(H,31,37)(H,32,44)(H,33,38)(H,34,39)(H,41,42)(H,45,46).

What are the key properties of 2-[[2-[[4-carboxy-2-[[2-[3-[2-[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid?

2-[[2-[[4-carboxy-2-[[2-[3-[2-[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid has a molecular weight of 704.73 g/mol, XLogP of -2.76, 28 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-carboxy-2-[[2-[3-[2-[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid is sourced from PubChem (CID 138528935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).