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

C29H50N2O6 — CID 19893491

IUPAC2-[1-[(1-hexylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCC1(C(=O)NC2(C(CNC(=O)C3OC(C)(C)OCC3(C)C)C(=O)O)CCCCC2)CCC1
InChIInChI=1S/C29H50N2O6/c1-6-7-8-10-14-28(15-13-16-28)25(35)31-29(17-11-9-12-18-29)21(24(33)34)19-30-23(32)22-26(2,3)20-36-27(4,5)37-22/h21-22H,6-20H2,1-5H3,(H,30,32)(H,31,35)(H,33,34)
InChIKeyZUJNSVUCCJXOLO-UHFFFAOYSA-N
MW522.73 g/mol
LogP4.94
Rot. Bonds12

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

2-[1-[(1-hexylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 19893491) has the molecular formula C29H50N2O6 and a molecular weight of 522.73 g/mol. Its IUPAC name is 2-[1-[(1-hexylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[1-[(1-hexylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
PubChem CID19893491
Molecular FormulaC29H50N2O6
Molecular Weight522.73 g/mol
Exact Mass522.37
IUPAC Name2-[1-[(1-hexylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCC1(C(=O)NC2(C(CNC(=O)C3OC(C)(C)OCC3(C)C)C(=O)O)CCCCC2)CCC1
InChIInChI=1S/C29H50N2O6/c1-6-7-8-10-14-28(15-13-16-28)25(35)31-29(17-11-9-12-18-29)21(24(33)34)19-30-23(32)22-26(2,3)20-36-27(4,5)37-22/h21-22H,6-20H2,1-5H3,(H,30,32)(H,31,35)(H,33,34)
InChIKeyZUJNSVUCCJXOLO-UHFFFAOYSA-N
XLogP4.94
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.73
LogP ≤ 54.94
H-Bond Donors ≤ 53
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-[1-[(1-hexylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[1-[(1-hexylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 19893491) is 2-[1-[(1-hexylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[1-[(1-hexylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[1-[(1-hexylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCC1(C(=O)NC2(C(CNC(=O)C3OC(C)(C)OCC3(C)C)C(=O)O)CCCCC2)CCC1.
What is the InChIKey of 2-[1-[(1-hexylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The InChIKey is ZUJNSVUCCJXOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2O6/c1-6-7-8-10-14-28(15-13-16-28)25(35)31-29(17-11-9-12-18-29)21(24(33)34)19-30-23(32)22-26(2,3)20-36-27(4,5)37-22/h21-22H,6-20H2,1-5H3,(H,30,32)(H,31,35)(H,33,34).
What are the key properties of 2-[1-[(1-hexylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
2-[1-[(1-hexylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 522.73 g/mol, XLogP of 4.94, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-hexylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 19893491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).