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

C32H56N4O7 — CID 121286185

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

11-[1-[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-ylamino]undecanoic acid (PubChem CID 121286185) has the molecular formula C32H56N4O7 and a molecular weight of 608.82 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]butan-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]butan-2-ylamino]undecanoic acid
• PubChem CID: 121286185
• Molecular Formula: C32H56N4O7
• Molecular Weight: 608.82 g/mol
• Exact Mass: 608.41
• IUPAC Name: 11-[1-[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-ylamino]undecanoic acid
• SMILES: CCC(Cc1nccn1CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)NCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C32H56N4O7/c1-8-25(33-18-16-14-12-10-9-11-13-15-17-28(38)39)21-26-34-19-20-35(26)22-27(37)36(23-29(40)42-31(2,3)4)24-30(41)43-32(5,6)7/h19-20,25,33H,8-18,21-24H2,1-7H3,(H,38,39)
• InChIKey: LFWFCXLFGNJJMX-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 140.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.82
LogP ≤ 5	4.90
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]butan-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]butan-2-ylamino]undecanoic acid (CID 121286185) is 11-[1-[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-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]butan-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]butan-2-ylamino]undecanoic acid is CCC(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]butan-2-ylamino]undecanoic acid?

The InChIKey is LFWFCXLFGNJJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N4O7/c1-8-25(33-18-16-14-12-10-9-11-13-15-17-28(38)39)21-26-34-19-20-35(26)22-27(37)36(23-29(40)42-31(2,3)4)24-30(41)43-32(5,6)7/h19-20,25,33H,8-18,21-24H2,1-7H3,(H,38,39).

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]butan-2-ylamino]undecanoic acid?

11-[1-[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]butan-2-ylamino]undecanoic acid has a molecular weight of 608.82 g/mol, XLogP of 4.90, 21 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]butan-2-ylamino]undecanoic acid is sourced from PubChem (CID 121286185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).