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

C29H50N4O7 — CID 59404254

IUPAC11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]undecanoic acid
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)Cn1ccnc1CNCCCCCCCCCCC(=O)O
InChIInChI=1S/C29H50N4O7/c1-28(2,3)39-26(37)21-33(22-27(38)40-29(4,5)6)24(34)20-32-18-17-31-23(32)19-30-16-14-12-10-8-7-9-11-13-15-25(35)36/h17-18,30H,7-16,19-22H2,1-6H3,(H,35,36)
InChIKeyUOGDBNNPQOUOEE-UHFFFAOYSA-N
MW566.74 g/mol
LogP4.08
Rot. Bonds19

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

11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]undecanoic acid (PubChem CID 59404254) has the molecular formula C29H50N4O7 and a molecular weight of 566.74 g/mol. Its IUPAC name is 11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]undecanoic acid.

Molecular Properties

Compound Name11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]undecanoic acid
PubChem CID59404254
Molecular FormulaC29H50N4O7
Molecular Weight566.74 g/mol
Exact Mass566.37
IUPAC Name11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]undecanoic acid
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)Cn1ccnc1CNCCCCCCCCCCC(=O)O
InChIInChI=1S/C29H50N4O7/c1-28(2,3)39-26(37)21-33(22-27(38)40-29(4,5)6)24(34)20-32-18-17-31-23(32)19-30-16-14-12-10-8-7-9-11-13-15-25(35)36/h17-18,30H,7-16,19-22H2,1-6H3,(H,35,36)
InChIKeyUOGDBNNPQOUOEE-UHFFFAOYSA-N
XLogP4.08
TPSA140.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.74
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]undecanoic acid?
The IUPAC name of 11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]undecanoic acid (CID 59404254) is 11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]undecanoic acid.
What is the SMILES notation for 11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]undecanoic acid?
The canonical SMILES for 11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]undecanoic acid is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)Cn1ccnc1CNCCCCCCCCCCC(=O)O.
What is the InChIKey of 11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]undecanoic acid?
The InChIKey is UOGDBNNPQOUOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N4O7/c1-28(2,3)39-26(37)21-33(22-27(38)40-29(4,5)6)24(34)20-32-18-17-31-23(32)19-30-16-14-12-10-8-7-9-11-13-15-25(35)36/h17-18,30H,7-16,19-22H2,1-6H3,(H,35,36).
What are the key properties of 11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]undecanoic acid?
11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]undecanoic acid has a molecular weight of 566.74 g/mol, XLogP of 4.08, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]undecanoic acid is sourced from PubChem (CID 59404254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).