3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]-5-methoxybenzoic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-4-oxobutanoic acid;2-[2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid

C161H255N5O56 — CID 159058296

IUPAC3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]-5-methoxybenzoic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-4-oxobutanoic acid;2-[2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)NCCCCCNC(=O)CCCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)NCCOC(=O)C1C2C=CC(C2)C1C(=O)O.CCC(C)(C)C(=O)NCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)NCCOC(=O)c1ccc(OC)cc1C(=O)O.CCC(C)(C)C(=O)OCCCCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)C1C2C=CC(C2)C1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)C1C2CCC(O2)C1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)CC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)CCOCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C24H42N2O6.C21H34O9.C19H32O6.C17H23NO6.C17H25NO5.C17H24O6.C16H27NO5.C16H24O7.C14H24O6/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;1-4-21(2,3)20(26)30-14-13-28-17(22)9-10-27-11-12-29-19(25)16-8-6-5-7-15(16)18(23)24;1-4-19(2,3)18(23)25-13-9-5-8-12-24-17(22)15-11-7-6-10-14(15)16(20)21;1-5-17(2,3)16(22)18-8-9-24-15(21)12-7-6-11(23-4)10-13(12)14(19)20;1-4-17(2,3)16(22)18-7-8-23-15(21)13-11-6-5-10(9-11)12(13)14(19)20;1-4-17(2,3)16(21)23-8-7-22-15(20)13-11-6-5-10(9-11)12(13)14(18)19;1-4-16(2,3)15(21)17-9-10-22-14(20)12-8-6-5-7-11(12)13(18)19;1-4-16(2,3)15(20)22-8-7-21-14(19)12-10-6-5-9(23-10)11(12)13(17)18;1-6-13(2,3)12(18)20-8-7-19-10(15)9-14(4,5)11(16)17/h18-19H,4-17H2,1-3H3,(H,25,27)(H,26,31)(H,28,29);15-16H,4-14H2,1-3H3,(H,23,24);14-15H,4-13H2,1-3H3,(H,20,21);6-7,10H,5,8-9H2,1-4H3,(H,18,22)(H,19,20);5-6,10-13H,4,7-9H2,1-3H3,(H,18,22)(H,19,20);5-6,10-13H,4,7-9H2,1-3H3,(H,18,19);11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19);9-12H,4-8H2,1-3H3,(H,17,18);6-9H2,1-5H3,(H,16,17)
InChIKeyJYDGQFLOKDMZMA-UHFFFAOYSA-N
MW3156.79 g/mol
LogP20.46
Rot. Bonds82

About 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]-5-methoxybenzoic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-4-oxobutanoic acid;2-[2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid

3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]-5-methoxybenzoic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-4-oxobutanoic acid;2-[2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 159058296) has the molecular formula C161H255N5O56 and a molecular weight of 3156.79 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]-5-methoxybenzoic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-4-oxobutanoic acid;2-[2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]-5-methoxybenzoic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-4-oxobutanoic acid;2-[2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID159058296
Molecular FormulaC161H255N5O56
Molecular Weight3156.79 g/mol
Exact Mass3154.73
IUPAC Name3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]-5-methoxybenzoic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-4-oxobutanoic acid;2-[2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)NCCCCCNC(=O)CCCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)NCCOC(=O)C1C2C=CC(C2)C1C(=O)O.CCC(C)(C)C(=O)NCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)NCCOC(=O)c1ccc(OC)cc1C(=O)O.CCC(C)(C)C(=O)OCCCCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)C1C2C=CC(C2)C1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)C1C2CCC(O2)C1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)CC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)CCOCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C24H42N2O6.C21H34O9.C19H32O6.C17H23NO6.C17H25NO5.C17H24O6.C16H27NO5.C16H24O7.C14H24O6/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;1-4-21(2,3)20(26)30-14-13-28-17(22)9-10-27-11-12-29-19(25)16-8-6-5-7-15(16)18(23)24;1-4-19(2,3)18(23)25-13-9-5-8-12-24-17(22)15-11-7-6-10-14(15)16(20)21;1-5-17(2,3)16(22)18-8-9-24-15(21)12-7-6-11(23-4)10-13(12)14(19)20;1-4-17(2,3)16(22)18-7-8-23-15(21)13-11-6-5-10(9-11)12(13)14(19)20;1-4-17(2,3)16(21)23-8-7-22-15(20)13-11-6-5-10(9-11)12(13)14(18)19;1-4-16(2,3)15(21)17-9-10-22-14(20)12-8-6-5-7-11(12)13(18)19;1-4-16(2,3)15(20)22-8-7-21-14(19)12-10-6-5-9(23-10)11(12)13(17)18;1-6-13(2,3)12(18)20-8-7-19-10(15)9-14(4,5)11(16)17/h18-19H,4-17H2,1-3H3,(H,25,27)(H,26,31)(H,28,29);15-16H,4-14H2,1-3H3,(H,23,24);14-15H,4-13H2,1-3H3,(H,20,21);6-7,10H,5,8-9H2,1-4H3,(H,18,22)(H,19,20);5-6,10-13H,4,7-9H2,1-3H3,(H,18,22)(H,19,20);5-6,10-13H,4,7-9H2,1-3H3,(H,18,19);11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19);9-12H,4-8H2,1-3H3,(H,17,18);6-9H2,1-5H3,(H,16,17)
InChIKeyJYDGQFLOKDMZMA-UHFFFAOYSA-N
XLogP20.46
TPSA903.39 Ų
H-Bond Donors14
H-Bond Acceptors47
Rotatable Bonds82
Heavy Atoms222
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003156.79
LogP ≤ 520.46
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

Analyze 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]-5-methoxybenzoic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-4-oxobutanoic acid;2-[2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]-5-methoxybenzoic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-4-oxobutanoic acid;2-[2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]-5-methoxybenzoic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-4-oxobutanoic acid;2-[2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid (CID 159058296) is 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]-5-methoxybenzoic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-4-oxobutanoic acid;2-[2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]-5-methoxybenzoic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-4-oxobutanoic acid;2-[2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]-5-methoxybenzoic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-4-oxobutanoic acid;2-[2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid is CCC(C)(C)C(=O)NCCCCCNC(=O)CCCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)NCCOC(=O)C1C2C=CC(C2)C1C(=O)O.CCC(C)(C)C(=O)NCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)NCCOC(=O)c1ccc(OC)cc1C(=O)O.CCC(C)(C)C(=O)OCCCCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)C1C2C=CC(C2)C1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)C1C2CCC(O2)C1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)CC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)CCOCCOC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]-5-methoxybenzoic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-4-oxobutanoic acid;2-[2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is JYDGQFLOKDMZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O6.C21H34O9.C19H32O6.C17H23NO6.C17H25NO5.C17H24O6.C16H27NO5.C16H24O7.C14H24O6/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;1-4-21(2,3)20(26)30-14-13-28-17(22)9-10-27-11-12-29-19(25)16-8-6-5-7-15(16)18(23)24;1-4-19(2,3)18(23)25-13-9-5-8-12-24-17(22)15-11-7-6-10-14(15)16(20)21;1-5-17(2,3)16(22)18-8-9-24-15(21)12-7-6-11(23-4)10-13(12)14(19)20;1-4-17(2,3)16(22)18-7-8-23-15(21)13-11-6-5-10(9-11)12(13)14(19)20;1-4-17(2,3)16(21)23-8-7-22-15(20)13-11-6-5-10(9-11)12(13)14(18)19;1-4-16(2,3)15(21)17-9-10-22-14(20)12-8-6-5-7-11(12)13(18)19;1-4-16(2,3)15(20)22-8-7-21-14(19)12-10-6-5-9(23-10)11(12)13(17)18;1-6-13(2,3)12(18)20-8-7-19-10(15)9-14(4,5)11(16)17/h18-19H,4-17H2,1-3H3,(H,25,27)(H,26,31)(H,28,29);15-16H,4-14H2,1-3H3,(H,23,24);14-15H,4-13H2,1-3H3,(H,20,21);6-7,10H,5,8-9H2,1-4H3,(H,18,22)(H,19,20);5-6,10-13H,4,7-9H2,1-3H3,(H,18,22)(H,19,20);5-6,10-13H,4,7-9H2,1-3H3,(H,18,19);11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19);9-12H,4-8H2,1-3H3,(H,17,18);6-9H2,1-5H3,(H,16,17).
What are the key properties of 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]-5-methoxybenzoic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-4-oxobutanoic acid;2-[2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid?
3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]-5-methoxybenzoic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-4-oxobutanoic acid;2-[2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 3156.79 g/mol, XLogP of 20.46, 82 rotatable bonds, 14 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]-5-methoxybenzoic acid;2-[5-[5-(2,2-dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-4-oxobutanoic acid;2-[2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[5-(2,2-dimethylbutanoyloxy)pentoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159058296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).