[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-pyrrolidin-1-ylacetate

C23H32N8O3 — CID 164908728

IUPAC[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-pyrrolidin-1-ylacetate
SMILESNCCCC[C@H](N)C(=O)Nc1ccc(/N=N/c2ccccc2OC(=O)CN2CCCC2)c(N)n1
InChIInChI=1S/C23H32N8O3/c24-12-4-3-7-16(25)23(33)28-20-11-10-18(22(26)27-20)30-29-17-8-1-2-9-19(17)34-21(32)15-31-13-5-6-14-31/h1-2,8-11,16H,3-7,12-15,24-25H2,(H3,26,27,28,33)/b30-29+/t16-/m0/s1
InChIKeyQNJPLYRXSZOKHN-OOEOAJENSA-N
MW468.56 g/mol
LogP2.48
Rot. Bonds11

About [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-pyrrolidin-1-ylacetate

[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-pyrrolidin-1-ylacetate (PubChem CID 164908728) has the molecular formula C23H32N8O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-pyrrolidin-1-ylacetate.

Molecular Properties

Compound Name[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-pyrrolidin-1-ylacetate
PubChem CID164908728
Molecular FormulaC23H32N8O3
Molecular Weight468.56 g/mol
Exact Mass468.26
IUPAC Name[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-pyrrolidin-1-ylacetate
SMILESNCCCC[C@H](N)C(=O)Nc1ccc(/N=N/c2ccccc2OC(=O)CN2CCCC2)c(N)n1
InChIInChI=1S/C23H32N8O3/c24-12-4-3-7-16(25)23(33)28-20-11-10-18(22(26)27-20)30-29-17-8-1-2-9-19(17)34-21(32)15-31-13-5-6-14-31/h1-2,8-11,16H,3-7,12-15,24-25H2,(H3,26,27,28,33)/b30-29+/t16-/m0/s1
InChIKeyQNJPLYRXSZOKHN-OOEOAJENSA-N
XLogP2.48
TPSA174.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.48
H-Bond Donors ≤ 54
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] 2-pyrrolidin-1-ylacetate with MolForge

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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] 2-methylpropanoate
CID 174260521
[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-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-methylbutanoate
CID 174263736
[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
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
2-amino-N-(6-amino-5-phenyldiazenyl-2-pyridinyl)propanamide
CID 75184721
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-pyrrolidin-1-ylacetate?
The IUPAC name of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-pyrrolidin-1-ylacetate (CID 164908728) is [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-pyrrolidin-1-ylacetate.
What is the SMILES notation for [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-pyrrolidin-1-ylacetate?
The canonical SMILES for [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-pyrrolidin-1-ylacetate is NCCCC[C@H](N)C(=O)Nc1ccc(/N=N/c2ccccc2OC(=O)CN2CCCC2)c(N)n1.
What is the InChIKey of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-pyrrolidin-1-ylacetate?
The InChIKey is QNJPLYRXSZOKHN-OOEOAJENSA-N. The full InChI is InChI=1S/C23H32N8O3/c24-12-4-3-7-16(25)23(33)28-20-11-10-18(22(26)27-20)30-29-17-8-1-2-9-19(17)34-21(32)15-31-13-5-6-14-31/h1-2,8-11,16H,3-7,12-15,24-25H2,(H3,26,27,28,33)/b30-29+/t16-/m0/s1.
What are the key properties of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-pyrrolidin-1-ylacetate?
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-pyrrolidin-1-ylacetate has a molecular weight of 468.56 g/mol, XLogP of 2.48, 11 rotatable bonds, 4 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] 2-pyrrolidin-1-ylacetate is sourced from PubChem (CID 164908728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).