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

C33H61N3O6 — CID 102145546

IUPAC[2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] (2S)-2-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCCN(CC(C)(C)C)C(=O)NC1CCCCC1OC(=O)[C@H](C)NC(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C33H61N3O6/c1-10-11-12-13-14-15-18-21-36(22-31(3,4)5)30(39)35-25-19-16-17-20-26(25)41-29(38)24(2)34-28(37)27-32(6,7)23-40-33(8,9)42-27/h24-27H,10-23H2,1-9H3,(H,34,37)(H,35,39)/t24-,25?,26?,27?/m0/s1
InChIKeyHWZITYQFJVTVAA-IQSBJVTKSA-N
MW595.87 g/mol
LogP6.33
Rot. Bonds14

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

[2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] (2S)-2-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 102145546) has the molecular formula C33H61N3O6 and a molecular weight of 595.87 g/mol. Its IUPAC name is [2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] (2S)-2-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] (2S)-2-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
PubChem CID102145546
Molecular FormulaC33H61N3O6
Molecular Weight595.87 g/mol
Exact Mass595.46
IUPAC Name[2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] (2S)-2-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCCN(CC(C)(C)C)C(=O)NC1CCCCC1OC(=O)[C@H](C)NC(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C33H61N3O6/c1-10-11-12-13-14-15-18-21-36(22-31(3,4)5)30(39)35-25-19-16-17-20-26(25)41-29(38)24(2)34-28(37)27-32(6,7)23-40-33(8,9)42-27/h24-27H,10-23H2,1-9H3,(H,34,37)(H,35,39)/t24-,25?,26?,27?/m0/s1
InChIKeyHWZITYQFJVTVAA-IQSBJVTKSA-N
XLogP6.33
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.87
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] (2S)-2-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] (2S)-2-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The IUPAC name of [2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] (2S)-2-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 102145546) is [2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] (2S)-2-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.
What is the SMILES notation for [2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] (2S)-2-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The canonical SMILES for [2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] (2S)-2-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCCCN(CC(C)(C)C)C(=O)NC1CCCCC1OC(=O)[C@H](C)NC(=O)C1OC(C)(C)OCC1(C)C.
What is the InChIKey of [2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] (2S)-2-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The InChIKey is HWZITYQFJVTVAA-IQSBJVTKSA-N. The full InChI is InChI=1S/C33H61N3O6/c1-10-11-12-13-14-15-18-21-36(22-31(3,4)5)30(39)35-25-19-16-17-20-26(25)41-29(38)24(2)34-28(37)27-32(6,7)23-40-33(8,9)42-27/h24-27H,10-23H2,1-9H3,(H,34,37)(H,35,39)/t24-,25?,26?,27?/m0/s1.
What are the key properties of [2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] (2S)-2-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
[2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] (2S)-2-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 595.87 g/mol, XLogP of 6.33, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] (2S)-2-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 102145546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).