2-[2-[2,2-dimethylbutanoyl(methyl)amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid

C51H85N3O19 — CID 90982181

About 2-[2-[2,2-dimethylbutanoyl(methyl)amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid

2-[2-[2,2-dimethylbutanoyl(methyl)amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 90982181) has the molecular formula C51H85N3O19 and a molecular weight of 1044.24 g/mol. Its IUPAC name is 2-[2-[2,2-dimethylbutanoyl(methyl)amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2,2-dimethylbutanoyl(methyl)amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 90982181
• Molecular Formula: C51H85N3O19
• Molecular Weight: 1044.24 g/mol
• Exact Mass: 1043.58
• IUPAC Name: 2-[2-[2,2-dimethylbutanoyl(methyl)amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
• SMILES: CCC(C)(C)C(=O)N(C)CCNC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCC(O)CCC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O.CCC(C)(C)C(=O)OCC(O)CNC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C18H26O10.C17H30N2O4.C16H29NO5/c1-4-18(2,3)17(27)28-7-8(19)5-6-9(20)10-11(14(21)22)13(16(25)26)12(10)15(23)24;1-5-17(2,3)16(23)19(4)11-10-18-14(20)12-8-6-7-9-13(12)15(21)22;1-4-16(2,3)15(21)22-10-13(18)9-17-12-7-5-11(6-8-12)14(19)20/h8,10-13,19H,4-7H2,1-3H3,(H,21,22)(H,23,24)(H,25,26);12-13H,5-11H2,1-4H3,(H,18,20)(H,21,22);11-13,17-18H,4-10H2,1-3H3,(H,19,20)
• InChIKey: VMDWSYUTTFYEFE-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 358.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.24
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,2-dimethylbutanoyl(methyl)amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 2-[2-[2,2-dimethylbutanoyl(methyl)amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (CID 90982181) is 2-[2-[2,2-dimethylbutanoyl(methyl)amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 2-[2-[2,2-dimethylbutanoyl(methyl)amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 2-[2-[2,2-dimethylbutanoyl(methyl)amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid is CCC(C)(C)C(=O)N(C)CCNC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCC(O)CCC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O.CCC(C)(C)C(=O)OCC(O)CNC1CCC(C(=O)O)CC1.

What is the InChIKey of 2-[2-[2,2-dimethylbutanoyl(methyl)amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is VMDWSYUTTFYEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O10.C17H30N2O4.C16H29NO5/c1-4-18(2,3)17(27)28-7-8(19)5-6-9(20)10-11(14(21)22)13(16(25)26)12(10)15(23)24;1-5-17(2,3)16(23)19(4)11-10-18-14(20)12-8-6-7-9-13(12)15(21)22;1-4-16(2,3)15(21)22-10-13(18)9-17-12-7-5-11(6-8-12)14(19)20/h8,10-13,19H,4-7H2,1-3H3,(H,21,22)(H,23,24)(H,25,26);12-13H,5-11H2,1-4H3,(H,18,20)(H,21,22);11-13,17-18H,4-10H2,1-3H3,(H,19,20).

What are the key properties of 2-[2-[2,2-dimethylbutanoyl(methyl)amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?

2-[2-[2,2-dimethylbutanoyl(methyl)amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 1044.24 g/mol, XLogP of 3.86, 26 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2,2-dimethylbutanoyl(methyl)amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid;4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90982181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).