butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide

C25H44N4O6 — CID 159215099

IUPACbutanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
SMILESCC(=O)Nc1ccc(C=O)cc1.CCCC(=O)O.NC1CCCCC1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C9H9NO2.C6H14N2O2.C6H13N.C4H8O2/c1-7(12)10-9-4-2-8(6-11)3-5-9;7-4-2-1-3-5(8)6(9)10;7-6-4-2-1-3-5-6;1-2-3-4(5)6/h2-6H,1H3,(H,10,12);5H,1-4,7-8H2,(H,9,10);6H,1-5,7H2;2-3H2,1H3,(H,5,6)/t;5-;;/m.0../s1
InChIKeyKQYSTMHTADLRSQ-QEJHLSQBSA-N
MW496.65 g/mol
LogP3.13
Rot. Bonds9

About butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide

butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide (PubChem CID 159215099) has the molecular formula C25H44N4O6 and a molecular weight of 496.65 g/mol. Its IUPAC name is butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide.

Molecular Properties

Compound Namebutanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
PubChem CID159215099
Molecular FormulaC25H44N4O6
Molecular Weight496.65 g/mol
Exact Mass496.33
IUPAC Namebutanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
SMILESCC(=O)Nc1ccc(C=O)cc1.CCCC(=O)O.NC1CCCCC1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C9H9NO2.C6H14N2O2.C6H13N.C4H8O2/c1-7(12)10-9-4-2-8(6-11)3-5-9;7-4-2-1-3-5(8)6(9)10;7-6-4-2-1-3-5-6;1-2-3-4(5)6/h2-6H,1H3,(H,10,12);5H,1-4,7-8H2,(H,9,10);6H,1-5,7H2;2-3H2,1H3,(H,5,6)/t;5-;;/m.0../s1
InChIKeyKQYSTMHTADLRSQ-QEJHLSQBSA-N
XLogP3.13
TPSA198.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 53.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide?
The IUPAC name of butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide (CID 159215099) is butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide.
What is the SMILES notation for butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide?
The canonical SMILES for butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide is CC(=O)Nc1ccc(C=O)cc1.CCCC(=O)O.NC1CCCCC1.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide?
The InChIKey is KQYSTMHTADLRSQ-QEJHLSQBSA-N. The full InChI is InChI=1S/C9H9NO2.C6H14N2O2.C6H13N.C4H8O2/c1-7(12)10-9-4-2-8(6-11)3-5-9;7-4-2-1-3-5(8)6(9)10;7-6-4-2-1-3-5-6;1-2-3-4(5)6/h2-6H,1H3,(H,10,12);5H,1-4,7-8H2,(H,9,10);6H,1-5,7H2;2-3H2,1H3,(H,5,6)/t;5-;;/m.0../s1.
What are the key properties of butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide?
butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide has a molecular weight of 496.65 g/mol, XLogP of 3.13, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide is sourced from PubChem (CID 159215099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).