azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide

C24H35ClN4O6 — CID 159045460

IUPACazane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide
SMILESCCCC(=O)Nc1ccc(C=O)cc1.N.NCCCC[C@H](N)C(=O)O.O=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13NO2.C7H5ClO2.C6H14N2O2.H3N/c1-2-3-11(14)12-10-6-4-9(8-13)5-7-10;8-6-3-1-5(2-4-6)7(9)10;7-4-2-1-3-5(8)6(9)10;/h4-8H,2-3H2,1H3,(H,12,14);1-4H,(H,9,10);5H,1-4,7-8H2,(H,9,10);1H3/t;;5-;/m..0./s1
InChIKeyJWPCMHMMTTZFMM-BAHCQAMFSA-N
MW511.02 g/mol
LogP3.97
Rot. Bonds10

About azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide

azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide (PubChem CID 159045460) has the molecular formula C24H35ClN4O6 and a molecular weight of 511.02 g/mol. Its IUPAC name is azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide.

Molecular Properties

Compound Nameazane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide
PubChem CID159045460
Molecular FormulaC24H35ClN4O6
Molecular Weight511.02 g/mol
Exact Mass510.22
IUPAC Nameazane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide
SMILESCCCC(=O)Nc1ccc(C=O)cc1.N.NCCCC[C@H](N)C(=O)O.O=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13NO2.C7H5ClO2.C6H14N2O2.H3N/c1-2-3-11(14)12-10-6-4-9(8-13)5-7-10;8-6-3-1-5(2-4-6)7(9)10;7-4-2-1-3-5(8)6(9)10;/h4-8H,2-3H2,1H3,(H,12,14);1-4H,(H,9,10);5H,1-4,7-8H2,(H,9,10);1H3/t;;5-;/m..0./s1
InChIKeyJWPCMHMMTTZFMM-BAHCQAMFSA-N
XLogP3.97
TPSA207.81 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.02
LogP ≤ 53.97
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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Related Compounds

4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
CID 173277175
2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
CID 173288282
2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine
CID 160618848
butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 159215099
azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione
CID 158471624
N-(4-formylphenyl)butanamide
CID 14471017
azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 157303089
4-chlorobenzoic acid;cyclohexanamine;2,6-diaminohexanoic acid;4-nitrobenzaldehyde
CID 173276663
cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid
CID 159343017
azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde
CID 158229133
azane;(2S)-2,5-diaminopentanoic acid;4-hydroxybenzaldehyde
CID 161228325
2-aminoacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;(2-methoxyphenyl)methanamine
CID 173277145

Frequently Asked Questions

What is the IUPAC name of azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide?
The IUPAC name of azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide (CID 159045460) is azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide.
What is the SMILES notation for azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide?
The canonical SMILES for azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide is CCCC(=O)Nc1ccc(C=O)cc1.N.NCCCC[C@H](N)C(=O)O.O=C(O)c1ccc(Cl)cc1.
What is the InChIKey of azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide?
The InChIKey is JWPCMHMMTTZFMM-BAHCQAMFSA-N. The full InChI is InChI=1S/C11H13NO2.C7H5ClO2.C6H14N2O2.H3N/c1-2-3-11(14)12-10-6-4-9(8-13)5-7-10;8-6-3-1-5(2-4-6)7(9)10;7-4-2-1-3-5(8)6(9)10;/h4-8H,2-3H2,1H3,(H,12,14);1-4H,(H,9,10);5H,1-4,7-8H2,(H,9,10);1H3/t;;5-;/m..0./s1.
What are the key properties of azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide?
azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide has a molecular weight of 511.02 g/mol, XLogP of 3.97, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide is sourced from PubChem (CID 159045460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).