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

C34H61N3O6 — CID 19893468

IUPAC[2-[(1-octylcyclohexyl)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)CCCCC1
InChIInChI=1S/C34H61N3O6/c1-6-7-8-9-10-15-21-34(22-16-12-17-23-34)37-31(40)36-26-18-13-11-14-19-27(26)42-28(38)20-24-35-30(39)29-32(2,3)25-41-33(4,5)43-29/h26-27,29H,6-25H2,1-5H3,(H,35,39)(H2,36,37,40)
InChIKeyYAWCRKQPQUBERJ-UHFFFAOYSA-N
MW607.88 g/mol
LogP6.67
Rot. Bonds14

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

[2-[(1-octylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 19893468) has the molecular formula C34H61N3O6 and a molecular weight of 607.88 g/mol. Its IUPAC name is [2-[(1-octylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[2-[(1-octylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
PubChem CID19893468
Molecular FormulaC34H61N3O6
Molecular Weight607.88 g/mol
Exact Mass607.46
IUPAC Name[2-[(1-octylcyclohexyl)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)CCCCC1
InChIInChI=1S/C34H61N3O6/c1-6-7-8-9-10-15-21-34(22-16-12-17-23-34)37-31(40)36-26-18-13-11-14-19-27(26)42-28(38)20-24-35-30(39)29-32(2,3)25-41-33(4,5)43-29/h26-27,29H,6-25H2,1-5H3,(H,35,39)(H2,36,37,40)
InChIKeyYAWCRKQPQUBERJ-UHFFFAOYSA-N
XLogP6.67
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.88
LogP ≤ 56.67
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-octylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The IUPAC name of [2-[(1-octylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 19893468) is [2-[(1-octylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.
What is the SMILES notation for [2-[(1-octylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The canonical SMILES for [2-[(1-octylcyclohexyl)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)CCCCC1.
What is the InChIKey of [2-[(1-octylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The InChIKey is YAWCRKQPQUBERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61N3O6/c1-6-7-8-9-10-15-21-34(22-16-12-17-23-34)37-31(40)36-26-18-13-11-14-19-27(26)42-28(38)20-24-35-30(39)29-32(2,3)25-41-33(4,5)43-29/h26-27,29H,6-25H2,1-5H3,(H,35,39)(H2,36,37,40).
What are the key properties of [2-[(1-octylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
[2-[(1-octylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 607.88 g/mol, XLogP of 6.67, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-octylcyclohexyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 19893468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).