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

C30H53N3O6 — CID 19893563

IUPAC[2-[(1-hexylcyclobutyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCC1(NC(=O)NC2CCCCCC2OC(=O)CCNC(=O)C2OC(C)(C)OCC2(C)C)CCC1
InChIInChI=1S/C30H53N3O6/c1-6-7-8-12-17-30(18-13-19-30)33-27(36)32-22-14-10-9-11-15-23(22)38-24(34)16-20-31-26(35)25-28(2,3)21-37-29(4,5)39-25/h22-23,25H,6-21H2,1-5H3,(H,31,35)(H2,32,33,36)
InChIKeyFXQHQVKQNYTTNO-UHFFFAOYSA-N
MW551.77 g/mol
LogP5.11
Rot. Bonds12

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

[2-[(1-hexylcyclobutyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 19893563) has the molecular formula C30H53N3O6 and a molecular weight of 551.77 g/mol. Its IUPAC name is [2-[(1-hexylcyclobutyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[2-[(1-hexylcyclobutyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
PubChem CID19893563
Molecular FormulaC30H53N3O6
Molecular Weight551.77 g/mol
Exact Mass551.39
IUPAC Name[2-[(1-hexylcyclobutyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCC1(NC(=O)NC2CCCCCC2OC(=O)CCNC(=O)C2OC(C)(C)OCC2(C)C)CCC1
InChIInChI=1S/C30H53N3O6/c1-6-7-8-12-17-30(18-13-19-30)33-27(36)32-22-14-10-9-11-15-23(22)38-24(34)16-20-31-26(35)25-28(2,3)21-37-29(4,5)39-25/h22-23,25H,6-21H2,1-5H3,(H,31,35)(H2,32,33,36)
InChIKeyFXQHQVKQNYTTNO-UHFFFAOYSA-N
XLogP5.11
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[(1-hexylcyclobutyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(1-hexylcyclobutyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The IUPAC name of [2-[(1-hexylcyclobutyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 19893563) is [2-[(1-hexylcyclobutyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.
What is the SMILES notation for [2-[(1-hexylcyclobutyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The canonical SMILES for [2-[(1-hexylcyclobutyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCC1(NC(=O)NC2CCCCCC2OC(=O)CCNC(=O)C2OC(C)(C)OCC2(C)C)CCC1.
What is the InChIKey of [2-[(1-hexylcyclobutyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The InChIKey is FXQHQVKQNYTTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N3O6/c1-6-7-8-12-17-30(18-13-19-30)33-27(36)32-22-14-10-9-11-15-23(22)38-24(34)16-20-31-26(35)25-28(2,3)21-37-29(4,5)39-25/h22-23,25H,6-21H2,1-5H3,(H,31,35)(H2,32,33,36).
What are the key properties of [2-[(1-hexylcyclobutyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
[2-[(1-hexylcyclobutyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 551.77 g/mol, XLogP of 5.11, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-hexylcyclobutyl)carbamoylamino]cycloheptyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 19893563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).