[2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate

C24H24N6O4 — CID 174260658

IUPAC[2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)CNC(=O)c2ccccc2)nc1N
InChIInChI=1S/C24H24N6O4/c1-15(2)24(33)34-19-11-7-6-10-17(19)29-30-18-12-13-20(28-22(18)25)27-21(31)14-26-23(32)16-8-4-3-5-9-16/h3-13,15H,14H2,1-2H3,(H,26,32)(H3,25,27,28,31)/b30-29+
InChIKeyDGTLGFXAVIOQFY-QVIHXGFCSA-N
MW460.49 g/mol
LogP4.01
Rot. Bonds8

About [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate

[2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate (PubChem CID 174260658) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate
PubChem CID174260658
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Name[2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)CNC(=O)c2ccccc2)nc1N
InChIInChI=1S/C24H24N6O4/c1-15(2)24(33)34-19-11-7-6-10-17(19)29-30-18-12-13-20(28-22(18)25)27-21(31)14-26-23(32)16-8-4-3-5-9-16/h3-13,15H,14H2,1-2H3,(H,26,32)(H3,25,27,28,31)/b30-29+
InChIKeyDGTLGFXAVIOQFY-QVIHXGFCSA-N
XLogP4.01
TPSA148.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-amino-3-methylbutanoate
CID 174265100
[2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-[3-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]-4-[(2S)-2-aminopropanoyl]oxyphenyl]propanoate
CID 174264217
[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-methylbutanoate
CID 174263736
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate
CID 174260521
[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]-methylphosphinic acid
CID 174260704
[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate
CID 164909193
[2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 5-methyl-2-oxo-1,3-dioxole-4-carboxylate
CID 174260997
1-[[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl methyl carbonate
CID 164909117
[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] acetate
CID 164909288
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-hydroxypropanoate
CID 174263867
[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenyl] 3,5-dimethylheptanoate
CID 174266374
[2-[2-[(2,6-diamino-3-pyridinyl)diazenyl]phenoxy]-2-oxoethyl] 2,2-dimethylpropanoate
CID 164909063

Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate?
The IUPAC name of [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate (CID 174260658) is [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)CNC(=O)c2ccccc2)nc1N.
What is the InChIKey of [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate?
The InChIKey is DGTLGFXAVIOQFY-QVIHXGFCSA-N. The full InChI is InChI=1S/C24H24N6O4/c1-15(2)24(33)34-19-11-7-6-10-17(19)29-30-18-12-13-20(28-22(18)25)27-21(31)14-26-23(32)16-8-4-3-5-9-16/h3-13,15H,14H2,1-2H3,(H,26,32)(H3,25,27,28,31)/b30-29+.
What are the key properties of [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate?
[2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate has a molecular weight of 460.49 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 174260658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).