2-[2-(octadecylcarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

C37H69N3O6 — CID 67795571

IUPAC2-[2-(octadecylcarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NC1CCCCC1C(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O
InChIInChI=1S/C37H69N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-38-35(44)40-31-25-22-21-24-29(31)30(34(42)43)27-39-33(41)32-36(2,3)28-45-37(4,5)46-32/h29-32H,6-28H2,1-5H3,(H,39,41)(H,42,43)(H2,38,40,44)
InChIKeyWRCPQFWQVLZUBA-UHFFFAOYSA-N
MW651.97 g/mol
LogP8.10
Rot. Bonds23

About 2-[2-(octadecylcarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

2-[2-(octadecylcarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 67795571) has the molecular formula C37H69N3O6 and a molecular weight of 651.97 g/mol. Its IUPAC name is 2-[2-(octadecylcarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[2-(octadecylcarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
PubChem CID67795571
Molecular FormulaC37H69N3O6
Molecular Weight651.97 g/mol
Exact Mass651.52
IUPAC Name2-[2-(octadecylcarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NC1CCCCC1C(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O
InChIInChI=1S/C37H69N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-38-35(44)40-31-25-22-21-24-29(31)30(34(42)43)27-39-33(41)32-36(2,3)28-45-37(4,5)46-32/h29-32H,6-28H2,1-5H3,(H,39,41)(H,42,43)(H2,38,40,44)
InChIKeyWRCPQFWQVLZUBA-UHFFFAOYSA-N
XLogP8.10
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.97
LogP ≤ 58.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[2-(octadecylcarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[2-(octadecylcarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 67795571) is 2-[2-(octadecylcarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[2-(octadecylcarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[2-(octadecylcarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCCCCCCCCCCCNC(=O)NC1CCCCC1C(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O.
What is the InChIKey of 2-[2-(octadecylcarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The InChIKey is WRCPQFWQVLZUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H69N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-38-35(44)40-31-25-22-21-24-29(31)30(34(42)43)27-39-33(41)32-36(2,3)28-45-37(4,5)46-32/h29-32H,6-28H2,1-5H3,(H,39,41)(H,42,43)(H2,38,40,44).
What are the key properties of 2-[2-(octadecylcarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
2-[2-(octadecylcarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 651.97 g/mol, XLogP of 8.10, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(octadecylcarbamoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 67795571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).