11-[1-[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]propan-2-ylamino]undecanoic acid

C31H54N4O7 — CID 149417091

About 11-[1-[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]propan-2-ylamino]undecanoic acid

11-[1-[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]propan-2-ylamino]undecanoic acid (PubChem CID 149417091) has the molecular formula C31H54N4O7 and a molecular weight of 594.79 g/mol. Its IUPAC name is 11-[1-[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]propan-2-ylamino]undecanoic acid.

Molecular Properties

• Compound Name: 11-[1-[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]propan-2-ylamino]undecanoic acid
• PubChem CID: 149417091
• Molecular Formula: C31H54N4O7
• Molecular Weight: 594.79 g/mol
• Exact Mass: 594.40
• IUPAC Name: 11-[1-[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]propan-2-ylamino]undecanoic acid
• SMILES: CC(Cc1nccn1CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)NCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C31H54N4O7/c1-24(32-17-15-13-11-9-8-10-12-14-16-27(37)38)20-25-33-18-19-34(25)21-26(36)35(22-28(39)41-30(2,3)4)23-29(40)42-31(5,6)7/h18-19,24,32H,8-17,20-23H2,1-7H3,(H,37,38)
• InChIKey: YSJUBEYLKIRFTH-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 140.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.79
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
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 11-[1-[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]propan-2-ylamino]undecanoic acid?

The IUPAC name of 11-[1-[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]propan-2-ylamino]undecanoic acid (CID 149417091) is 11-[1-[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]propan-2-ylamino]undecanoic acid.

What is the SMILES notation for 11-[1-[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]propan-2-ylamino]undecanoic acid?

The canonical SMILES for 11-[1-[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]propan-2-ylamino]undecanoic acid is CC(Cc1nccn1CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)NCCCCCCCCCCC(=O)O.

What is the InChIKey of 11-[1-[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]propan-2-ylamino]undecanoic acid?

The InChIKey is YSJUBEYLKIRFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N4O7/c1-24(32-17-15-13-11-9-8-10-12-14-16-27(37)38)20-25-33-18-19-34(25)21-26(36)35(22-28(39)41-30(2,3)4)23-29(40)42-31(5,6)7/h18-19,24,32H,8-17,20-23H2,1-7H3,(H,37,38).

What are the key properties of 11-[1-[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]propan-2-ylamino]undecanoic acid?

11-[1-[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]propan-2-ylamino]undecanoic acid has a molecular weight of 594.79 g/mol, XLogP of 4.51, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[1-[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]propan-2-ylamino]undecanoic acid is sourced from PubChem (CID 149417091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).