3-[2-[(1-octylcyclobutyl)carbamoylamino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

C35H57N3O6 — CID 57092906

About 3-[2-[(1-octylcyclobutyl)carbamoylamino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

3-[2-[(1-octylcyclobutyl)carbamoylamino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 57092906) has the molecular formula C35H57N3O6 and a molecular weight of 615.86 g/mol. Its IUPAC name is 3-[2-[(1-octylcyclobutyl)carbamoylamino]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-[(1-octylcyclobutyl)carbamoylamino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• PubChem CID: 57092906
• Molecular Formula: C35H57N3O6
• Molecular Weight: 615.86 g/mol
• Exact Mass: 615.42
• IUPAC Name: 3-[2-[(1-octylcyclobutyl)carbamoylamino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• SMILES: CCCCCCCCC1(NC(=O)NC2CCCCC2C(CC(=O)O)c2[nH]ccc2C(=O)C2OC(C)(C)OCC2(C)C)CCC1
• InChI: InChI=1S/C35H57N3O6/c1-6-7-8-9-10-13-18-35(19-14-20-35)38-32(42)37-27-16-12-11-15-24(27)26(22-28(39)40)29-25(17-21-36-29)30(41)31-33(2,3)23-43-34(4,5)44-31/h17,21,24,26-27,31,36H,6-16,18-20,22-23H2,1-5H3,(H,39,40)(H2,37,38,42)
• InChIKey: FDGRUMHSSTZQNV-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 129.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.86
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	4
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-[(1-octylcyclobutyl)carbamoylamino]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-octylcyclobutyl)carbamoylamino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 57092906) is 3-[2-[(1-octylcyclobutyl)carbamoylamino]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-octylcyclobutyl)carbamoylamino]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-octylcyclobutyl)carbamoylamino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is CCCCCCCCC1(NC(=O)NC2CCCCC2C(CC(=O)O)c2[nH]ccc2C(=O)C2OC(C)(C)OCC2(C)C)CCC1.

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

The InChIKey is FDGRUMHSSTZQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57N3O6/c1-6-7-8-9-10-13-18-35(19-14-20-35)38-32(42)37-27-16-12-11-15-24(27)26(22-28(39)40)29-25(17-21-36-29)30(41)31-33(2,3)23-43-34(4,5)44-31/h17,21,24,26-27,31,36H,6-16,18-20,22-23H2,1-5H3,(H,39,40)(H2,37,38,42).

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

3-[2-[(1-octylcyclobutyl)carbamoylamino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 615.86 g/mol, XLogP of 7.46, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1-octylcyclobutyl)carbamoylamino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57092906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).