[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-5-[[amino-(aminodiazenyl)methylidene]amino]pentanoate

C24H33N7O3 — CID 89470650

IUPAC[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-5-[[amino-(aminodiazenyl)methylidene]amino]pentanoate
SMILESNN=N/C(N)=N\CCC[C@H](N)C(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C24H33N7O3/c25-21(11-6-16-28-24(26)29-31-27)23(33)34-30-22(32)17-20-14-12-19(13-15-20)10-5-4-9-18-7-2-1-3-8-18/h1-3,7-8,12-15,21H,4-6,9-11,16-17,25H2,(H,30,32)(H4,26,27,28,29)/t21-/m0/s1
InChIKeyQITLAUQFWJXBAH-NRFANRHFSA-N
MW467.57 g/mol
LogP2.12
Rot. Bonds12

About [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-5-[[amino-(aminodiazenyl)methylidene]amino]pentanoate

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-5-[[amino-(aminodiazenyl)methylidene]amino]pentanoate (PubChem CID 89470650) has the molecular formula C24H33N7O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-5-[[amino-(aminodiazenyl)methylidene]amino]pentanoate.

Molecular Properties

Compound Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-5-[[amino-(aminodiazenyl)methylidene]amino]pentanoate
PubChem CID89470650
Molecular FormulaC24H33N7O3
Molecular Weight467.57 g/mol
Exact Mass467.26
IUPAC Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-5-[[amino-(aminodiazenyl)methylidene]amino]pentanoate
SMILESNN=N/C(N)=N\CCC[C@H](N)C(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C24H33N7O3/c25-21(11-6-16-28-24(26)29-31-27)23(33)34-30-22(32)17-20-14-12-19(13-15-20)10-5-4-9-18-7-2-1-3-8-18/h1-3,7-8,12-15,21H,4-6,9-11,16-17,25H2,(H,30,32)(H4,26,27,28,29)/t21-/m0/s1
InChIKeyQITLAUQFWJXBAH-NRFANRHFSA-N
XLogP2.12
TPSA170.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-5-[[amino-(aminodiazenyl)methylidene]amino]pentanoate with MolForge

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Related Compounds

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminopropanoate
CID 143492703
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-3-methylbutanoate
CID 59745033
2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine
CID 89106746
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
methyl 2-amino-6-phenylhexanoate
CID 76830671
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (6S)-6,10-diamino-5-oxodecanoate
CID 159614526
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-aminoacetate;hydrochloride
CID 118235121
[2-methyl-3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]oxypropyl]carbamic acid
CID 118235193
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride
CID 118235063
2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid
CID 11371163
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,4-diaminobutanoylamino)propanoate
CID 118235146
(4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine
CID 89106857

Frequently Asked Questions

What is the IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-5-[[amino-(aminodiazenyl)methylidene]amino]pentanoate?
The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-5-[[amino-(aminodiazenyl)methylidene]amino]pentanoate (CID 89470650) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-5-[[amino-(aminodiazenyl)methylidene]amino]pentanoate.
What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-5-[[amino-(aminodiazenyl)methylidene]amino]pentanoate?
The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-5-[[amino-(aminodiazenyl)methylidene]amino]pentanoate is NN=N/C(N)=N\CCC[C@H](N)C(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1.
What is the InChIKey of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-5-[[amino-(aminodiazenyl)methylidene]amino]pentanoate?
The InChIKey is QITLAUQFWJXBAH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H33N7O3/c25-21(11-6-16-28-24(26)29-31-27)23(33)34-30-22(32)17-20-14-12-19(13-15-20)10-5-4-9-18-7-2-1-3-8-18/h1-3,7-8,12-15,21H,4-6,9-11,16-17,25H2,(H,30,32)(H4,26,27,28,29)/t21-/m0/s1.
What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-5-[[amino-(aminodiazenyl)methylidene]amino]pentanoate?
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-5-[[amino-(aminodiazenyl)methylidene]amino]pentanoate has a molecular weight of 467.57 g/mol, XLogP of 2.12, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-2-amino-5-[[amino-(aminodiazenyl)methylidene]amino]pentanoate is sourced from PubChem (CID 89470650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).