[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate

C21H29N7O3 — CID 174260521

IUPAC[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)[C@@H](N)CCCCN)nc1N
InChIInChI=1S/C21H29N7O3/c1-13(2)21(30)31-17-9-4-3-8-15(17)27-28-16-10-11-18(25-19(16)24)26-20(29)14(23)7-5-6-12-22/h3-4,8-11,13-14H,5-7,12,22-23H2,1-2H3,(H3,24,25,26,29)/b28-27+/t14-/m0/s1
InChIKeyMFSFGGORMCGPTH-JPFQVMLPSA-N
MW427.51 g/mol
LogP3.04
Rot. Bonds10

About [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate

[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate (PubChem CID 174260521) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate
PubChem CID174260521
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Name[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)[C@@H](N)CCCCN)nc1N
InChIInChI=1S/C21H29N7O3/c1-13(2)21(30)31-17-9-4-3-8-15(17)27-28-16-10-11-18(25-19(16)24)26-20(29)14(23)7-5-6-12-22/h3-4,8-11,13-14H,5-7,12,22-23H2,1-2H3,(H3,24,25,26,29)/b28-27+/t14-/m0/s1
InChIKeyMFSFGGORMCGPTH-JPFQVMLPSA-N
XLogP3.04
TPSA171.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-hydroxypropanoate
CID 174263867
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] dihydrogen phosphate
CID 174260835
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-pyrrolidin-1-ylacetate
CID 164908728
[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-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-3-hydroxy-2-methylpropanoate
CID 174261142
[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-amino-3-methylbutanoate
CID 174265100
2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide
CID 164908599
[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-methylbutanoate
CID 174263736
[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]-methylphosphinic acid
CID 174260701
1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide
CID 164909178
1-[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]ethyl propan-2-yl carbonate
CID 164908836
1-[[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl methyl carbonate
CID 164909117

Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate?
The IUPAC name of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate (CID 174260521) is [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)[C@@H](N)CCCCN)nc1N.
What is the InChIKey of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate?
The InChIKey is MFSFGGORMCGPTH-JPFQVMLPSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-13(2)21(30)31-17-9-4-3-8-15(17)27-28-16-10-11-18(25-19(16)24)26-20(29)14(23)7-5-6-12-22/h3-4,8-11,13-14H,5-7,12,22-23H2,1-2H3,(H3,24,25,26,29)/b28-27+/t14-/m0/s1.
What are the key properties of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate?
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate has a molecular weight of 427.51 g/mol, XLogP of 3.04, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 174260521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).