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

C33H59N3O6 — CID 19893849

IUPAC[2-[(1-octylcyclopentyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCC1(NC(=O)NC2CCCCCC2OC(=O)CCNC(=O)C2OC(C)(C)OCC2(C)C)CCCC1
InChIInChI=1S/C33H59N3O6/c1-6-7-8-9-10-14-20-33(21-15-16-22-33)36-30(39)35-25-17-12-11-13-18-26(25)41-27(37)19-23-34-29(38)28-31(2,3)24-40-32(4,5)42-28/h25-26,28H,6-24H2,1-5H3,(H,34,38)(H2,35,36,39)
InChIKeyHLSRYCIWJHJWJG-UHFFFAOYSA-N
MW593.85 g/mol
LogP6.28
Rot. Bonds14

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

[2-[(1-octylcyclopentyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 19893849) has the molecular formula C33H59N3O6 and a molecular weight of 593.85 g/mol. Its IUPAC name is [2-[(1-octylcyclopentyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[2-[(1-octylcyclopentyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
PubChem CID19893849
Molecular FormulaC33H59N3O6
Molecular Weight593.85 g/mol
Exact Mass593.44
IUPAC Name[2-[(1-octylcyclopentyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCC1(NC(=O)NC2CCCCCC2OC(=O)CCNC(=O)C2OC(C)(C)OCC2(C)C)CCCC1
InChIInChI=1S/C33H59N3O6/c1-6-7-8-9-10-14-20-33(21-15-16-22-33)36-30(39)35-25-17-12-11-13-18-26(25)41-27(37)19-23-34-29(38)28-31(2,3)24-40-32(4,5)42-28/h25-26,28H,6-24H2,1-5H3,(H,34,38)(H2,35,36,39)
InChIKeyHLSRYCIWJHJWJG-UHFFFAOYSA-N
XLogP6.28
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.85
LogP ≤ 56.28
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-[(1-octylcyclopentyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The IUPAC name of [2-[(1-octylcyclopentyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 19893849) is [2-[(1-octylcyclopentyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.
What is the SMILES notation for [2-[(1-octylcyclopentyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The canonical SMILES for [2-[(1-octylcyclopentyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCCC1(NC(=O)NC2CCCCCC2OC(=O)CCNC(=O)C2OC(C)(C)OCC2(C)C)CCCC1.
What is the InChIKey of [2-[(1-octylcyclopentyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The InChIKey is HLSRYCIWJHJWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N3O6/c1-6-7-8-9-10-14-20-33(21-15-16-22-33)36-30(39)35-25-17-12-11-13-18-26(25)41-27(37)19-23-34-29(38)28-31(2,3)24-40-32(4,5)42-28/h25-26,28H,6-24H2,1-5H3,(H,34,38)(H2,35,36,39).
What are the key properties of [2-[(1-octylcyclopentyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
[2-[(1-octylcyclopentyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 593.85 g/mol, XLogP of 6.28, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-octylcyclopentyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 19893849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).