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

C33H61N3O6 — CID 6918210

IUPAC[(1S,2S)-2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCCN(CC(C)(C)C)C(=O)N[C@H]1CCCC[C@@H]1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C33H61N3O6/c1-9-10-11-12-13-14-17-22-36(23-31(2,3)4)30(39)35-25-18-15-16-19-26(25)41-27(37)20-21-34-29(38)28-32(5,6)24-40-33(7,8)42-28/h25-26,28H,9-24H2,1-8H3,(H,34,38)(H,35,39)/t25-,26-,28?/m0/s1
InChIKeyNWLFOBZKYXKBOF-QIELNMHASA-N
MW595.87 g/mol
LogP6.33
Rot. Bonds15

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

[(1S,2S)-2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 6918210) has the molecular formula C33H61N3O6 and a molecular weight of 595.87 g/mol. Its IUPAC name is [(1S,2S)-2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(1S,2S)-2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
PubChem CID6918210
Molecular FormulaC33H61N3O6
Molecular Weight595.87 g/mol
Exact Mass595.46
IUPAC Name[(1S,2S)-2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCCN(CC(C)(C)C)C(=O)N[C@H]1CCCC[C@@H]1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C33H61N3O6/c1-9-10-11-12-13-14-17-22-36(23-31(2,3)4)30(39)35-25-18-15-16-19-26(25)41-27(37)20-21-34-29(38)28-32(5,6)24-40-33(7,8)42-28/h25-26,28H,9-24H2,1-8H3,(H,34,38)(H,35,39)/t25-,26-,28?/m0/s1
InChIKeyNWLFOBZKYXKBOF-QIELNMHASA-N
XLogP6.33
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
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 [(1S,2S)-2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] 3-[(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 [(1S,2S)-2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The IUPAC name of [(1S,2S)-2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 6918210) is [(1S,2S)-2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.
What is the SMILES notation for [(1S,2S)-2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The canonical SMILES for [(1S,2S)-2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCCCN(CC(C)(C)C)C(=O)N[C@H]1CCCC[C@@H]1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C.
What is the InChIKey of [(1S,2S)-2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The InChIKey is NWLFOBZKYXKBOF-QIELNMHASA-N. The full InChI is InChI=1S/C33H61N3O6/c1-9-10-11-12-13-14-17-22-36(23-31(2,3)4)30(39)35-25-18-15-16-19-26(25)41-27(37)20-21-34-29(38)28-32(5,6)24-40-33(7,8)42-28/h25-26,28H,9-24H2,1-8H3,(H,34,38)(H,35,39)/t25-,26-,28?/m0/s1.
What are the key properties of [(1S,2S)-2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
[(1S,2S)-2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] 3-[(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, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 6918210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).