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

C37H61N3O6 — CID 57295121

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

3-[2-[(1-octylcyclohexyl)carbamoylamino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 57295121) has the molecular formula C37H61N3O6 and a molecular weight of 643.91 g/mol. Its IUPAC name is 3-[2-[(1-octylcyclohexyl)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-octylcyclohexyl)carbamoylamino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• PubChem CID: 57295121
• Molecular Formula: C37H61N3O6
• Molecular Weight: 643.91 g/mol
• Exact Mass: 643.46
• IUPAC Name: 3-[2-[(1-octylcyclohexyl)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)CCCCC1
• InChI: InChI=1S/C37H61N3O6/c1-6-7-8-9-10-14-20-37(21-15-11-16-22-37)40-34(44)39-29-18-13-12-17-26(29)28(24-30(41)42)31-27(19-23-38-31)32(43)33-35(2,3)25-45-36(4,5)46-33/h19,23,26,28-29,33,38H,6-18,20-22,24-25H2,1-5H3,(H,41,42)(H2,39,40,44)
• InChIKey: IWRKMKGUXXWWIW-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 129.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.91
LogP ≤ 5	8.24
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-octylcyclohexyl)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-octylcyclohexyl)carbamoylamino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 57295121) is 3-[2-[(1-octylcyclohexyl)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-octylcyclohexyl)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-octylcyclohexyl)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)CCCCC1.

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

The InChIKey is IWRKMKGUXXWWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61N3O6/c1-6-7-8-9-10-14-20-37(21-15-11-16-22-37)40-34(44)39-29-18-13-12-17-26(29)28(24-30(41)42)31-27(19-23-38-31)32(43)33-35(2,3)25-45-36(4,5)46-33/h19,23,26,28-29,33,38H,6-18,20-22,24-25H2,1-5H3,(H,41,42)(H2,39,40,44).

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

3-[2-[(1-octylcyclohexyl)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 643.91 g/mol, XLogP of 8.24, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1-octylcyclohexyl)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 57295121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).