3-[2-(11-methyldodecan-6-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

C37H63N3O6 — CID 57025130

About 3-[2-(11-methyldodecan-6-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

3-[2-(11-methyldodecan-6-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 57025130) has the molecular formula C37H63N3O6 and a molecular weight of 645.93 g/mol. Its IUPAC name is 3-[2-(11-methyldodecan-6-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(11-methyldodecan-6-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• PubChem CID: 57025130
• Molecular Formula: C37H63N3O6
• Molecular Weight: 645.93 g/mol
• Exact Mass: 645.47
• IUPAC Name: 3-[2-(11-methyldodecan-6-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
• SMILES: CCCCCC(CCCCC(C)C)NC(=O)NC1CCCCCC1C(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
• InChI: InChI=1S/C37H63N3O6/c1-8-9-11-17-26(18-15-14-16-25(2)3)39-35(44)40-30-20-13-10-12-19-27(30)29(23-31(41)42)32-28(21-22-38-32)33(43)34-36(4,5)24-45-37(6,7)46-34/h21-22,25-27,29-30,34,38H,8-20,23-24H2,1-7H3,(H,41,42)(H2,39,40,44)
• InChIKey: YZGXNRTVKQNJPX-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 129.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.93
LogP ≤ 5	8.35
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-(11-methyldodecan-6-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

The IUPAC name of 3-[2-(11-methyldodecan-6-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 57025130) is 3-[2-(11-methyldodecan-6-ylcarbamoylamino)cycloheptyl]-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-(11-methyldodecan-6-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

The canonical SMILES for 3-[2-(11-methyldodecan-6-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is CCCCCC(CCCCC(C)C)NC(=O)NC1CCCCCC1C(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C.

What is the InChIKey of 3-[2-(11-methyldodecan-6-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

The InChIKey is YZGXNRTVKQNJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H63N3O6/c1-8-9-11-17-26(18-15-14-16-25(2)3)39-35(44)40-30-20-13-10-12-19-27(30)29(23-31(41)42)32-28(21-22-38-32)33(43)34-36(4,5)24-45-37(6,7)46-34/h21-22,25-27,29-30,34,38H,8-20,23-24H2,1-7H3,(H,41,42)(H2,39,40,44).

What are the key properties of 3-[2-(11-methyldodecan-6-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?

3-[2-(11-methyldodecan-6-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 645.93 g/mol, XLogP of 8.35, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(11-methyldodecan-6-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57025130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).