3-[2-[(1-octadec-9-enylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

C47H78N2O6 — CID 57000726

IUPAC3-[2-[(1-octadec-9-enylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCCC1(C(=O)NC2CCCCC2C(CC(=O)O)c2[nH]ccc2C(=O)C2OC(C)(C)OCC2(C)C)CCCCC1
InChIInChI=1S/C47H78N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-30-47(31-25-21-26-32-47)44(53)49-39-28-23-22-27-36(39)38(34-40(50)51)41-37(29-33-48-41)42(52)43-45(2,3)35-54-46(4,5)55-43/h13-14,29,33,36,38-39,43,48H,6-12,15-28,30-32,34-35H2,1-5H3,(H,49,53)(H,50,51)
InChIKeyXESDADJNGQJEED-UHFFFAOYSA-N
MW767.15 g/mol
LogP11.99
Rot. Bonds24

About 3-[2-[(1-octadec-9-enylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

3-[2-[(1-octadec-9-enylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 57000726) has the molecular formula C47H78N2O6 and a molecular weight of 767.15 g/mol. Its IUPAC name is 3-[2-[(1-octadec-9-enylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1-octadec-9-enylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
PubChem CID57000726
Molecular FormulaC47H78N2O6
Molecular Weight767.15 g/mol
Exact Mass766.59
IUPAC Name3-[2-[(1-octadec-9-enylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCCC1(C(=O)NC2CCCCC2C(CC(=O)O)c2[nH]ccc2C(=O)C2OC(C)(C)OCC2(C)C)CCCCC1
InChIInChI=1S/C47H78N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-30-47(31-25-21-26-32-47)44(53)49-39-28-23-22-27-36(39)38(34-40(50)51)41-37(29-33-48-41)42(52)43-45(2,3)35-54-46(4,5)55-43/h13-14,29,33,36,38-39,43,48H,6-12,15-28,30-32,34-35H2,1-5H3,(H,49,53)(H,50,51)
InChIKeyXESDADJNGQJEED-UHFFFAOYSA-N
XLogP11.99
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.15
LogP ≤ 511.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-octadec-9-enylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[2-[(1-octadec-9-enylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 57000726) is 3-[2-[(1-octadec-9-enylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1-octadec-9-enylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1-octadec-9-enylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is CCCCCCCCC=CCCCCCCCCC1(C(=O)NC2CCCCC2C(CC(=O)O)c2[nH]ccc2C(=O)C2OC(C)(C)OCC2(C)C)CCCCC1.
What is the InChIKey of 3-[2-[(1-octadec-9-enylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
The InChIKey is XESDADJNGQJEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H78N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-30-47(31-25-21-26-32-47)44(53)49-39-28-23-22-27-36(39)38(34-40(50)51)41-37(29-33-48-41)42(52)43-45(2,3)35-54-46(4,5)55-43/h13-14,29,33,36,38-39,43,48H,6-12,15-28,30-32,34-35H2,1-5H3,(H,49,53)(H,50,51).
What are the key properties of 3-[2-[(1-octadec-9-enylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
3-[2-[(1-octadec-9-enylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 767.15 g/mol, XLogP of 11.99, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-octadec-9-enylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57000726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).