2-[cyclohexyl-(hexadec-11-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid

C43H73N3O6 — CID 57000974

About 2-[cyclohexyl-(hexadec-11-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid

2-[cyclohexyl-(hexadec-11-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid (PubChem CID 57000974) has the molecular formula C43H73N3O6 and a molecular weight of 728.07 g/mol. Its IUPAC name is 2-[cyclohexyl-(hexadec-11-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid.

Molecular Properties

• Compound Name: 2-[cyclohexyl-(hexadec-11-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid
• PubChem CID: 57000974
• Molecular Formula: C43H73N3O6
• Molecular Weight: 728.07 g/mol
• Exact Mass: 727.55
• IUPAC Name: 2-[cyclohexyl-(hexadec-11-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid
• SMILES: CCCCC=CCCCCCCCCC(C)NC(=O)NC(c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C)(C1CCCCC1)C(CCCC)C(=O)O
• InChI: InChI=1S/C43H73N3O6/c1-8-10-12-13-14-15-16-17-18-19-20-22-25-32(3)45-40(50)46-43(33-26-23-21-24-27-33,35(39(48)49)28-11-9-2)37-34(29-30-44-37)36(47)38-41(4,5)31-51-42(6,7)52-38/h13-14,29-30,32-33,35,38,44H,8-12,15-28,31H2,1-7H3,(H,48,49)(H2,45,46,50)
• InChIKey: RCRVSGUJIDLOMB-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 129.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.07
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-(hexadec-11-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid?

The IUPAC name of 2-[cyclohexyl-(hexadec-11-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid (CID 57000974) is 2-[cyclohexyl-(hexadec-11-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid.

What is the SMILES notation for 2-[cyclohexyl-(hexadec-11-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid?

The canonical SMILES for 2-[cyclohexyl-(hexadec-11-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid is CCCCC=CCCCCCCCCC(C)NC(=O)NC(c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C)(C1CCCCC1)C(CCCC)C(=O)O.

What is the InChIKey of 2-[cyclohexyl-(hexadec-11-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid?

The InChIKey is RCRVSGUJIDLOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H73N3O6/c1-8-10-12-13-14-15-16-17-18-19-20-22-25-32(3)45-40(50)46-43(33-26-23-21-24-27-33,35(39(48)49)28-11-9-2)37-34(29-30-44-37)36(47)38-41(4,5)31-51-42(6,7)52-38/h13-14,29-30,32-33,35,38,44H,8-12,15-28,31H2,1-7H3,(H,48,49)(H2,45,46,50).

What are the key properties of 2-[cyclohexyl-(hexadec-11-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid?

2-[cyclohexyl-(hexadec-11-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid has a molecular weight of 728.07 g/mol, XLogP of 10.60, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclohexyl-(hexadec-11-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid is sourced from PubChem (CID 57000974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).