[2-[(1-heptylcyclopentyl)carbamoylamino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

C30H53N3O6 — CID 19893399

About [2-[(1-heptylcyclopentyl)carbamoylamino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

[2-[(1-heptylcyclopentyl)carbamoylamino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 19893399) has the molecular formula C30H53N3O6 and a molecular weight of 551.77 g/mol. Its IUPAC name is [2-[(1-heptylcyclopentyl)carbamoylamino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [2-[(1-heptylcyclopentyl)carbamoylamino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• PubChem CID: 19893399
• Molecular Formula: C30H53N3O6
• Molecular Weight: 551.77 g/mol
• Exact Mass: 551.39
• IUPAC Name: [2-[(1-heptylcyclopentyl)carbamoylamino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• SMILES: CCCCCCCC1(NC(=O)NC2CCCC2OC(=O)CCNC(=O)C2OC(C)(C)OCC2(C)C)CCCC1
• InChI: InChI=1S/C30H53N3O6/c1-6-7-8-9-10-17-30(18-11-12-19-30)33-27(36)32-22-14-13-15-23(22)38-24(34)16-20-31-26(35)25-28(2,3)21-37-29(4,5)39-25/h22-23,25H,6-21H2,1-5H3,(H,31,35)(H2,32,33,36)
• InChIKey: QXXLDISQHVMYBM-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.77
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(1-heptylcyclopentyl)carbamoylamino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The IUPAC name of [2-[(1-heptylcyclopentyl)carbamoylamino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 19893399) is [2-[(1-heptylcyclopentyl)carbamoylamino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

What is the SMILES notation for [2-[(1-heptylcyclopentyl)carbamoylamino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The canonical SMILES for [2-[(1-heptylcyclopentyl)carbamoylamino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCC1(NC(=O)NC2CCCC2OC(=O)CCNC(=O)C2OC(C)(C)OCC2(C)C)CCCC1.

What is the InChIKey of [2-[(1-heptylcyclopentyl)carbamoylamino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The InChIKey is QXXLDISQHVMYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N3O6/c1-6-7-8-9-10-17-30(18-11-12-19-30)33-27(36)32-22-14-13-15-23(22)38-24(34)16-20-31-26(35)25-28(2,3)21-37-29(4,5)39-25/h22-23,25H,6-21H2,1-5H3,(H,31,35)(H2,32,33,36).

What are the key properties of [2-[(1-heptylcyclopentyl)carbamoylamino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

[2-[(1-heptylcyclopentyl)carbamoylamino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 551.77 g/mol, XLogP of 5.11, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1-heptylcyclopentyl)carbamoylamino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 19893399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).