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

C20H27N7O4 — CID 174263867

IUPAC[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-hydroxypropanoate
SMILESNCCCC[C@H](N)C(=O)Nc1ccc(/N=N/c2ccccc2OC(=O)CCO)c(N)n1
InChIInChI=1S/C20H27N7O4/c21-11-4-3-5-13(22)20(30)25-17-9-8-15(19(23)24-17)27-26-14-6-1-2-7-16(14)31-18(29)10-12-28/h1-2,6-9,13,28H,3-5,10-12,21-22H2,(H3,23,24,25,30)/b27-26+/t13-/m0/s1
InChIKeyRNMWBBRLVCHHQZ-IEUSNURDSA-N
MW429.48 g/mol
LogP1.76
Rot. Bonds11

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

[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-hydroxypropanoate (PubChem CID 174263867) has the molecular formula C20H27N7O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-hydroxypropanoate.

Molecular Properties

Compound Name[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-hydroxypropanoate
PubChem CID174263867
Molecular FormulaC20H27N7O4
Molecular Weight429.48 g/mol
Exact Mass429.21
IUPAC Name[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-hydroxypropanoate
SMILESNCCCC[C@H](N)C(=O)Nc1ccc(/N=N/c2ccccc2OC(=O)CCO)c(N)n1
InChIInChI=1S/C20H27N7O4/c21-11-4-3-5-13(22)20(30)25-17-9-8-15(19(23)24-17)27-26-14-6-1-2-7-16(14)31-18(29)10-12-28/h1-2,6-9,13,28H,3-5,10-12,21-22H2,(H3,23,24,25,30)/b27-26+/t13-/m0/s1
InChIKeyRNMWBBRLVCHHQZ-IEUSNURDSA-N
XLogP1.76
TPSA191.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.76
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-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-hydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate
CID 174260521
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-pyrrolidin-1-ylacetate
CID 164908728
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] dihydrogen phosphate
CID 174260835
[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
2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide
CID 164908599
[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] 3-methylbutanoate
CID 174263736
[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]-methylphosphinic acid
CID 174260701
[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-amino-3-methylbutanoate
CID 174265100
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] 3-hydroxypropanoate?
The IUPAC name of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-hydroxypropanoate (CID 174263867) is [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-hydroxypropanoate.
What is the SMILES notation for [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-hydroxypropanoate?
The canonical SMILES for [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-hydroxypropanoate is NCCCC[C@H](N)C(=O)Nc1ccc(/N=N/c2ccccc2OC(=O)CCO)c(N)n1.
What is the InChIKey of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-hydroxypropanoate?
The InChIKey is RNMWBBRLVCHHQZ-IEUSNURDSA-N. The full InChI is InChI=1S/C20H27N7O4/c21-11-4-3-5-13(22)20(30)25-17-9-8-15(19(23)24-17)27-26-14-6-1-2-7-16(14)31-18(29)10-12-28/h1-2,6-9,13,28H,3-5,10-12,21-22H2,(H3,23,24,25,30)/b27-26+/t13-/m0/s1.
What are the key properties of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-hydroxypropanoate?
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-hydroxypropanoate has a molecular weight of 429.48 g/mol, XLogP of 1.76, 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-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-hydroxypropanoate is sourced from PubChem (CID 174263867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).