cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid

C28H42N4O7 — CID 159343017

IUPACcyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid
SMILESCC(=O)Nc1ccc(C=O)cc1.COc1ccc(C(=O)O)cc1.NC1CCCCC1.NCCC[C@H](N)C(=O)O
InChIInChI=1S/C9H9NO2.C8H8O3.C6H13N.C5H12N2O2/c1-7(12)10-9-4-2-8(6-11)3-5-9;1-11-7-4-2-6(3-5-7)8(9)10;7-6-4-2-1-3-5-6;6-3-1-2-4(7)5(8)9/h2-6H,1H3,(H,10,12);2-5H,1H3,(H,9,10);6H,1-5,7H2;4H,1-3,6-7H2,(H,8,9)/t;;;4-/m...0/s1
InChIKeyLGJGQFCKSVTGSX-MGHYSPGUSA-N
MW546.67 g/mol
LogP3.27
Rot. Bonds8

About cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid

cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid (PubChem CID 159343017) has the molecular formula C28H42N4O7 and a molecular weight of 546.67 g/mol. Its IUPAC name is cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid.

Molecular Properties

Compound Namecyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid
PubChem CID159343017
Molecular FormulaC28H42N4O7
Molecular Weight546.67 g/mol
Exact Mass546.31
IUPAC Namecyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid
SMILESCC(=O)Nc1ccc(C=O)cc1.COc1ccc(C(=O)O)cc1.NC1CCCCC1.NCCC[C@H](N)C(=O)O
InChIInChI=1S/C9H9NO2.C8H8O3.C6H13N.C5H12N2O2/c1-7(12)10-9-4-2-8(6-11)3-5-9;1-11-7-4-2-6(3-5-7)8(9)10;7-6-4-2-1-3-5-6;6-3-1-2-4(7)5(8)9/h2-6H,1H3,(H,10,12);2-5H,1H3,(H,9,10);6H,1-5,7H2;4H,1-3,6-7H2,(H,8,9)/t;;;4-/m...0/s1
InChIKeyLGJGQFCKSVTGSX-MGHYSPGUSA-N
XLogP3.27
TPSA208.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 53.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

cyclohexanamine;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid
CID 23291576
4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
CID 173277175
butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 159215099
azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 157303089
2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
CID 173277115
cyclohexanamine;2,6-diaminohexanoic acid;2-(4-methoxyphenyl)acetic acid;4-nitrobenzaldehyde
CID 173277211
4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde
CID 173276663
azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione
CID 158471624
azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide
CID 159045460
(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-naphthalen-2-ylacetic acid;2-phenylethanamine
CID 159642614
2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
CID 173288282
2-aminoacetic acid;(2S)-2,4-diaminobutanoic acid;N-(4-formylphenyl)acetamide;(2-methoxyphenyl)methanamine
CID 173276955

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid?
The IUPAC name of cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid (CID 159343017) is cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid.
What is the SMILES notation for cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid?
The canonical SMILES for cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid is CC(=O)Nc1ccc(C=O)cc1.COc1ccc(C(=O)O)cc1.NC1CCCCC1.NCCC[C@H](N)C(=O)O.
What is the InChIKey of cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid?
The InChIKey is LGJGQFCKSVTGSX-MGHYSPGUSA-N. The full InChI is InChI=1S/C9H9NO2.C8H8O3.C6H13N.C5H12N2O2/c1-7(12)10-9-4-2-8(6-11)3-5-9;1-11-7-4-2-6(3-5-7)8(9)10;7-6-4-2-1-3-5-6;6-3-1-2-4(7)5(8)9/h2-6H,1H3,(H,10,12);2-5H,1H3,(H,9,10);6H,1-5,7H2;4H,1-3,6-7H2,(H,8,9)/t;;;4-/m...0/s1.
What are the key properties of cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid?
cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid has a molecular weight of 546.67 g/mol, XLogP of 3.27, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid is sourced from PubChem (CID 159343017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).