4-[[3-[2-[3-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid

C32H55NO10 — CID 134502998

IUPAC4-[[3-[2-[3-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)CC(C(=O)OCC(O)COC(=O)C1CCCCC1C(=O)OCC(O)CNC1CCC(C(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C32H55NO10/c1-31(2,3)15-26(32(4,5)6)30(40)43-19-23(35)18-42-29(39)25-10-8-7-9-24(25)28(38)41-17-22(34)16-33-21-13-11-20(12-14-21)27(36)37/h20-26,33-35H,7-19H2,1-6H3,(H,36,37)
InChIKeyIACOZNXJXOMEOC-UHFFFAOYSA-N
MW613.79 g/mol
LogP3.48
Rot. Bonds14

About 4-[[3-[2-[3-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid

4-[[3-[2-[3-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 134502998) has the molecular formula C32H55NO10 and a molecular weight of 613.79 g/mol. Its IUPAC name is 4-[[3-[2-[3-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[2-[3-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
PubChem CID134502998
Molecular FormulaC32H55NO10
Molecular Weight613.79 g/mol
Exact Mass613.38
IUPAC Name4-[[3-[2-[3-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)CC(C(=O)OCC(O)COC(=O)C1CCCCC1C(=O)OCC(O)CNC1CCC(C(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C32H55NO10/c1-31(2,3)15-26(32(4,5)6)30(40)43-19-23(35)18-42-29(39)25-10-8-7-9-24(25)28(38)41-17-22(34)16-33-21-13-11-20(12-14-21)27(36)37/h20-26,33-35H,7-19H2,1-6H3,(H,36,37)
InChIKeyIACOZNXJXOMEOC-UHFFFAOYSA-N
XLogP3.48
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.79
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-[[3-[2-[3-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[3-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-[2-[3-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (CID 134502998) is 4-[[3-[2-[3-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[2-[3-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-[2-[3-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid is CC(C)(C)CC(C(=O)OCC(O)COC(=O)C1CCCCC1C(=O)OCC(O)CNC1CCC(C(=O)O)CC1)C(C)(C)C.
What is the InChIKey of 4-[[3-[2-[3-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is IACOZNXJXOMEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55NO10/c1-31(2,3)15-26(32(4,5)6)30(40)43-19-23(35)18-42-29(39)25-10-8-7-9-24(25)28(38)41-17-22(34)16-33-21-13-11-20(12-14-21)27(36)37/h20-26,33-35H,7-19H2,1-6H3,(H,36,37).
What are the key properties of 4-[[3-[2-[3-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
4-[[3-[2-[3-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 613.79 g/mol, XLogP of 3.48, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[3-(2-tert-butyl-4,4-dimethylpentanoyl)oxy-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134502998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).