[2-[[cyclohexyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

C31H55N3O6 — CID 54338798

IUPAC[2-[[cyclohexyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCN(C(=O)NC1CCCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C)C1CCCCC1
InChIInChI=1S/C31H55N3O6/c1-6-7-8-14-21-34(23-15-10-9-11-16-23)29(37)33-24-17-12-13-18-25(24)39-26(35)19-20-32-28(36)27-30(2,3)22-38-31(4,5)40-27/h23-25,27H,6-22H2,1-5H3,(H,32,36)(H,33,37)
InChIKeyTXLIUAVLRZOKER-UHFFFAOYSA-N
MW565.80 g/mol
LogP5.45
Rot. Bonds12

About [2-[[cyclohexyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

[2-[[cyclohexyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 54338798) has the molecular formula C31H55N3O6 and a molecular weight of 565.80 g/mol. Its IUPAC name is [2-[[cyclohexyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[2-[[cyclohexyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
PubChem CID54338798
Molecular FormulaC31H55N3O6
Molecular Weight565.80 g/mol
Exact Mass565.41
IUPAC Name[2-[[cyclohexyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCN(C(=O)NC1CCCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C)C1CCCCC1
InChIInChI=1S/C31H55N3O6/c1-6-7-8-14-21-34(23-15-10-9-11-16-23)29(37)33-24-17-12-13-18-25(24)39-26(35)19-20-32-28(36)27-30(2,3)22-38-31(4,5)40-27/h23-25,27H,6-22H2,1-5H3,(H,32,36)(H,33,37)
InChIKeyTXLIUAVLRZOKER-UHFFFAOYSA-N
XLogP5.45
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.80
LogP ≤ 55.45
H-Bond Donors ≤ 52
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-[[cyclohexyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The IUPAC name of [2-[[cyclohexyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 54338798) is [2-[[cyclohexyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.
What is the SMILES notation for [2-[[cyclohexyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The canonical SMILES for [2-[[cyclohexyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCN(C(=O)NC1CCCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C)C1CCCCC1.
What is the InChIKey of [2-[[cyclohexyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The InChIKey is TXLIUAVLRZOKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N3O6/c1-6-7-8-14-21-34(23-15-10-9-11-16-23)29(37)33-24-17-12-13-18-25(24)39-26(35)19-20-32-28(36)27-30(2,3)22-38-31(4,5)40-27/h23-25,27H,6-22H2,1-5H3,(H,32,36)(H,33,37).
What are the key properties of [2-[[cyclohexyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
[2-[[cyclohexyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 565.80 g/mol, XLogP of 5.45, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[cyclohexyl(hexyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 54338798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).