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

C36H67N3O6 — CID 19893413

IUPAC[2-(octadecylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NC1CCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C36H67N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-38-34(42)39-29-23-22-24-30(29)44-31(40)25-27-37-33(41)32-35(2,3)28-43-36(4,5)45-32/h29-30,32H,6-28H2,1-5H3,(H,37,41)(H2,38,39,42)
InChIKeyPIZBGYYCNOYDQP-UHFFFAOYSA-N
MW637.95 g/mol
LogP7.70
Rot. Bonds23

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

[2-(octadecylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 19893413) has the molecular formula C36H67N3O6 and a molecular weight of 637.95 g/mol. Its IUPAC name is [2-(octadecylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[2-(octadecylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
PubChem CID19893413
Molecular FormulaC36H67N3O6
Molecular Weight637.95 g/mol
Exact Mass637.50
IUPAC Name[2-(octadecylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NC1CCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C36H67N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-38-34(42)39-29-23-22-24-30(29)44-31(40)25-27-37-33(41)32-35(2,3)28-43-36(4,5)45-32/h29-30,32H,6-28H2,1-5H3,(H,37,41)(H2,38,39,42)
InChIKeyPIZBGYYCNOYDQP-UHFFFAOYSA-N
XLogP7.70
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.95
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(octadecylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The IUPAC name of [2-(octadecylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 19893413) is [2-(octadecylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.
What is the SMILES notation for [2-(octadecylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The canonical SMILES for [2-(octadecylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCCCCCCCCCCCCNC(=O)NC1CCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C.
What is the InChIKey of [2-(octadecylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The InChIKey is PIZBGYYCNOYDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H67N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-38-34(42)39-29-23-22-24-30(29)44-31(40)25-27-37-33(41)32-35(2,3)28-43-36(4,5)45-32/h29-30,32H,6-28H2,1-5H3,(H,37,41)(H2,38,39,42).
What are the key properties of [2-(octadecylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
[2-(octadecylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 637.95 g/mol, XLogP of 7.70, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(octadecylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 19893413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).