2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C108H182N10O29 — CID 91115481

About 2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 91115481) has the molecular formula C108H182N10O29 and a molecular weight of 2084.68 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• PubChem CID: 91115481
• Molecular Formula: C108H182N10O29
• Molecular Weight: 2084.68 g/mol
• Exact Mass: 2083.31
• IUPAC Name: 2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• SMILES: CCC(C)(C)C(=O)NCCCCCNC(=O)CCCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)NCCN(C)C(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)NCCNC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCC(O)N1CC2CC2C1C(=O)O.CCC(C)(C)C(=O)OCCNC(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2.CCC(C)(C)C(=O)OCCNC(=O)NC1(C(=O)O)CC2CCC1C2
• InChI: InChI=1S/C24H42N2O6.C20H31NO5.C17H28N2O5.C17H30N2O4.C16H28N2O4.C14H23NO5/c1-4-24(2,3)23(31)26-16-10-5-9-15-25-20(27)14-8-11-17-32-22(30)19-13-7-6-12-18(19)21(28)29;1-4-18(2,3)17(25)26-6-5-21-15(22)19-8-13-7-14(9-19)11-20(10-13,12-19)16(23)24;1-4-16(2,3)14(22)24-8-7-18-15(23)19-17(13(20)21)10-11-5-6-12(17)9-11;1-5-17(2,3)16(23)18-10-11-19(4)14(20)12-8-6-7-9-13(12)15(21)22;1-4-16(2,3)15(22)18-10-9-17-13(19)11-7-5-6-8-12(11)14(20)21;1-4-14(2,3)13(19)20-7-10(16)15-6-8-5-9(8)11(15)12(17)18/h18-19H,4-17H2,1-3H3,(H,25,27)(H,26,31)(H,28,29);13-14H,4-12H2,1-3H3,(H,21,22)(H,23,24);11-12H,4-10H2,1-3H3,(H,20,21)(H2,18,19,23);12-13H,5-11H2,1-4H3,(H,18,23)(H,21,22);11-12H,4-10H2,1-3H3,(H,17,19)(H,18,22)(H,20,21);8-11,16H,4-7H2,1-3H3,(H,17,18)
• InChIKey: FQERKPLILSHNBV-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 588.51 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 49
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2084.68
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The IUPAC name of 2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 91115481) is 2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

What is the SMILES notation for 2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The canonical SMILES for 2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CCC(C)(C)C(=O)NCCCCCNC(=O)CCCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)NCCN(C)C(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)NCCNC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCC(O)N1CC2CC2C1C(=O)O.CCC(C)(C)C(=O)OCCNC(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2.CCC(C)(C)C(=O)OCCNC(=O)NC1(C(=O)O)CC2CCC1C2.

What is the InChIKey of 2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The InChIKey is FQERKPLILSHNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O6.C20H31NO5.C17H28N2O5.C17H30N2O4.C16H28N2O4.C14H23NO5/c1-4-24(2,3)23(31)26-16-10-5-9-15-25-20(27)14-8-11-17-32-22(30)19-13-7-6-12-18(19)21(28)29;1-4-18(2,3)17(25)26-6-5-21-15(22)19-8-13-7-14(9-19)11-20(10-13,12-19)16(23)24;1-4-16(2,3)14(22)24-8-7-18-15(23)19-17(13(20)21)10-11-5-6-12(17)9-11;1-5-17(2,3)16(23)18-10-11-19(4)14(20)12-8-6-7-9-13(12)15(21)22;1-4-16(2,3)15(22)18-10-9-17-13(19)11-7-5-6-8-12(11)14(20)21;1-4-14(2,3)13(19)20-7-10(16)15-6-8-5-9(8)11(15)12(17)18/h18-19H,4-17H2,1-3H3,(H,25,27)(H,26,31)(H,28,29);13-14H,4-12H2,1-3H3,(H,21,22)(H,23,24);11-12H,4-10H2,1-3H3,(H,20,21)(H2,18,19,23);12-13H,5-11H2,1-4H3,(H,18,23)(H,21,22);11-12H,4-10H2,1-3H3,(H,17,19)(H,18,22)(H,20,21);8-11,16H,4-7H2,1-3H3,(H,17,18).

What are the key properties of 2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 2084.68 g/mol, XLogP of 12.21, 49 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,2-dimethylbutanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 91115481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).