[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate

C21H27N7O3 — CID 164908592

IUPAC[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate
SMILESC[C@H](N)C(=O)Nc1ccc(/N=N/c2ccccc2OC(=O)CN2CCCCC2)c(N)n1
InChIInChI=1S/C21H27N7O3/c1-14(22)21(30)25-18-10-9-16(20(23)24-18)27-26-15-7-3-4-8-17(15)31-19(29)13-28-11-5-2-6-12-28/h3-4,7-10,14H,2,5-6,11-13,22H2,1H3,(H3,23,24,25,30)/b27-26+/t14-/m0/s1
InChIKeyTXLRDYNHXIODKB-XFJJUJPYSA-N
MW425.49 g/mol
LogP2.76
Rot. Bonds7

About [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate

[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate (PubChem CID 164908592) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate.

Molecular Properties

Compound Name[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate
PubChem CID164908592
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate
SMILESC[C@H](N)C(=O)Nc1ccc(/N=N/c2ccccc2OC(=O)CN2CCCCC2)c(N)n1
InChIInChI=1S/C21H27N7O3/c1-14(22)21(30)25-18-10-9-16(20(23)24-18)27-26-15-7-3-4-8-17(15)31-19(29)13-28-11-5-2-6-12-28/h3-4,7-10,14H,2,5-6,11-13,22H2,1H3,(H3,23,24,25,30)/b27-26+/t14-/m0/s1
InChIKeyTXLRDYNHXIODKB-XFJJUJPYSA-N
XLogP2.76
TPSA148.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate?
The IUPAC name of [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate (CID 164908592) is [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate.
What is the SMILES notation for [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate?
The canonical SMILES for [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate is C[C@H](N)C(=O)Nc1ccc(/N=N/c2ccccc2OC(=O)CN2CCCCC2)c(N)n1.
What is the InChIKey of [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate?
The InChIKey is TXLRDYNHXIODKB-XFJJUJPYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-14(22)21(30)25-18-10-9-16(20(23)24-18)27-26-15-7-3-4-8-17(15)31-19(29)13-28-11-5-2-6-12-28/h3-4,7-10,14H,2,5-6,11-13,22H2,1H3,(H3,23,24,25,30)/b27-26+/t14-/m0/s1.
What are the key properties of [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate?
[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate has a molecular weight of 425.49 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-piperidin-1-ylacetate is sourced from PubChem (CID 164908592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).