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

C29H51N3O6 — CID 67796046

IUPAC2-[2-[(1-hexylcyclobutyl)carbamoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCC1(NC(=O)NC2CCCCC2C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCC1
InChIInChI=1S/C29H51N3O6/c1-6-7-8-11-15-29(16-12-17-29)32-26(36)31-22-14-10-9-13-20(22)21(25(34)35)18-30-24(33)23-27(2,3)19-37-28(4,5)38-23/h20-23H,6-19H2,1-5H3,(H,30,33)(H,34,35)(H2,31,32,36)
InChIKeyWOJAKKMSIUJEDS-UHFFFAOYSA-N
MW537.74 g/mol
LogP4.73
Rot. Bonds12

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

2-[2-[(1-hexylcyclobutyl)carbamoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 67796046) has the molecular formula C29H51N3O6 and a molecular weight of 537.74 g/mol. Its IUPAC name is 2-[2-[(1-hexylcyclobutyl)carbamoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[2-[(1-hexylcyclobutyl)carbamoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
PubChem CID67796046
Molecular FormulaC29H51N3O6
Molecular Weight537.74 g/mol
Exact Mass537.38
IUPAC Name2-[2-[(1-hexylcyclobutyl)carbamoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCC1(NC(=O)NC2CCCCC2C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCC1
InChIInChI=1S/C29H51N3O6/c1-6-7-8-11-15-29(16-12-17-29)32-26(36)31-22-14-10-9-13-20(22)21(25(34)35)18-30-24(33)23-27(2,3)19-37-28(4,5)38-23/h20-23H,6-19H2,1-5H3,(H,30,33)(H,34,35)(H2,31,32,36)
InChIKeyWOJAKKMSIUJEDS-UHFFFAOYSA-N
XLogP4.73
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.74
LogP ≤ 54.73
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-[(1-hexylcyclobutyl)carbamoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[2-[(1-hexylcyclobutyl)carbamoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 67796046) is 2-[2-[(1-hexylcyclobutyl)carbamoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[2-[(1-hexylcyclobutyl)carbamoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[2-[(1-hexylcyclobutyl)carbamoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCC1(NC(=O)NC2CCCCC2C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCC1.
What is the InChIKey of 2-[2-[(1-hexylcyclobutyl)carbamoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The InChIKey is WOJAKKMSIUJEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N3O6/c1-6-7-8-11-15-29(16-12-17-29)32-26(36)31-22-14-10-9-13-20(22)21(25(34)35)18-30-24(33)23-27(2,3)19-37-28(4,5)38-23/h20-23H,6-19H2,1-5H3,(H,30,33)(H,34,35)(H2,31,32,36).
What are the key properties of 2-[2-[(1-hexylcyclobutyl)carbamoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
2-[2-[(1-hexylcyclobutyl)carbamoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 537.74 g/mol, XLogP of 4.73, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-hexylcyclobutyl)carbamoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 67796046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).