[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenyl] (2S)-2,6-diaminohexanoate

C20H28N8O3 — CID 164908622

IUPAC[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenyl] (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)CCN)nc1N
InChIInChI=1S/C20H28N8O3/c21-11-4-3-5-13(23)20(30)31-16-7-2-1-6-14(16)27-28-15-8-9-17(26-19(15)24)25-18(29)10-12-22/h1-2,6-9,13H,3-5,10-12,21-23H2,(H3,24,25,26,29)/b28-27+/t13-/m0/s1
InChIKeyOGKITMRNHXOPOY-GWVHZUGZSA-N
MW428.50 g/mol
LogP1.73
Rot. Bonds11

About [2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenyl] (2S)-2,6-diaminohexanoate

[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenyl] (2S)-2,6-diaminohexanoate (PubChem CID 164908622) has the molecular formula C20H28N8O3 and a molecular weight of 428.50 g/mol. Its IUPAC name is [2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenyl] (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenyl] (2S)-2,6-diaminohexanoate
PubChem CID164908622
Molecular FormulaC20H28N8O3
Molecular Weight428.50 g/mol
Exact Mass428.23
IUPAC Name[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenyl] (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)CCN)nc1N
InChIInChI=1S/C20H28N8O3/c21-11-4-3-5-13(23)20(30)31-16-7-2-1-6-14(16)27-28-15-8-9-17(26-19(15)24)25-18(29)10-12-22/h1-2,6-9,13H,3-5,10-12,21-23H2,(H3,24,25,26,29)/b28-27+/t13-/m0/s1
InChIKeyOGKITMRNHXOPOY-GWVHZUGZSA-N
XLogP1.73
TPSA197.09 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenyl] (2S)-2,6-diaminohexanoate with MolForge

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Related Compounds

[2-[[2-Amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate
CID 175516437
3-[[amino-[2-(trifluoromethoxy)anilino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 112380908
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate
CID 164908587
[2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-aminopropanoate
CID 164908588
[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate
CID 164908592
[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-methylbutanoate
CID 164908596
1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide;ethane
CID 164908597
(2-Aminophenyl) cyclohexanecarboxylate;pyridine-2,3,6-triamine
CID 164908600
2-amino-N-(5,6-diamino-2-pyridinyl)acetamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane
CID 164908602
(2-aminophenoxy)methyl dihydrogen phosphite;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide
CID 164908605
methyl N-[6-amino-3-[(2-methoxyphenyl)diazenyl]-2-pyridinyl]carbamate
CID 164908607
2-amino-N-(5,6-diamino-2-pyridinyl)acetamide;(2-aminophenyl) propanoate
CID 164908608

Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenyl] (2S)-2,6-diaminohexanoate?
The IUPAC name of [2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenyl] (2S)-2,6-diaminohexanoate (CID 164908622) is [2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenyl] (2S)-2,6-diaminohexanoate.
What is the SMILES notation for [2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenyl] (2S)-2,6-diaminohexanoate?
The canonical SMILES for [2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenyl] (2S)-2,6-diaminohexanoate is NCCCC[C@H](N)C(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)CCN)nc1N.
What is the InChIKey of [2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenyl] (2S)-2,6-diaminohexanoate?
The InChIKey is OGKITMRNHXOPOY-GWVHZUGZSA-N. The full InChI is InChI=1S/C20H28N8O3/c21-11-4-3-5-13(23)20(30)31-16-7-2-1-6-14(16)27-28-15-8-9-17(26-19(15)24)25-18(29)10-12-22/h1-2,6-9,13H,3-5,10-12,21-23H2,(H3,24,25,26,29)/b28-27+/t13-/m0/s1.
What are the key properties of [2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenyl] (2S)-2,6-diaminohexanoate?
[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenyl] (2S)-2,6-diaminohexanoate has a molecular weight of 428.50 g/mol, XLogP of 1.73, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenyl] (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 164908622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).