3-[2-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

C36H53N3O6 — CID 57159334

About 3-[2-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

3-[2-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 57159334) has the molecular formula C36H53N3O6 and a molecular weight of 623.84 g/mol. Its IUPAC name is 3-[2-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• PubChem CID: 57159334
• Molecular Formula: C36H53N3O6
• Molecular Weight: 623.84 g/mol
• Exact Mass: 623.39
• IUPAC Name: 3-[2-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• SMILES: CCCCCCN(Cc1ccccc1)C(=O)NC1CCCCC1C(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
• InChI: InChI=1S/C36H53N3O6/c1-6-7-8-14-21-39(23-25-15-10-9-11-16-25)34(43)38-29-18-13-12-17-26(29)28(22-30(40)41)31-27(19-20-37-31)32(42)33-35(2,3)24-44-36(4,5)45-33/h9-11,15-16,19-20,26,28-29,33,37H,6-8,12-14,17-18,21-24H2,1-5H3,(H,38,43)(H,40,41)
• InChIKey: BXLYTUQMJRILFJ-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 120.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.84
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[benzyl(hexyl)carbamoyl]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-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 57159334) is 3-[2-[[benzyl(hexyl)carbamoyl]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-[[benzyl(hexyl)carbamoyl]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-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is CCCCCCN(Cc1ccccc1)C(=O)NC1CCCCC1C(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C.

What is the InChIKey of 3-[2-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

The InChIKey is BXLYTUQMJRILFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N3O6/c1-6-7-8-14-21-39(23-25-15-10-9-11-16-25)34(43)38-29-18-13-12-17-26(29)28(22-30(40)41)31-27(19-20-37-31)32(42)33-35(2,3)24-44-36(4,5)45-33/h9-11,15-16,19-20,26,28-29,33,37H,6-8,12-14,17-18,21-24H2,1-5H3,(H,38,43)(H,40,41).

What are the key properties of 3-[2-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

3-[2-[[benzyl(hexyl)carbamoyl]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 623.84 g/mol, XLogP of 7.28, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[benzyl(hexyl)carbamoyl]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 57159334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).