[2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] cyclopropanecarboxylate

C22H26N6O5 — CID 164908611

IUPAC[2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] cyclopropanecarboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(/N=N/c2ccccc2OC(=O)C2CC2)c(N)n1
InChIInChI=1S/C22H26N6O5/c1-22(2,3)33-21(31)24-12-18(29)25-17-11-10-15(19(23)26-17)28-27-14-6-4-5-7-16(14)32-20(30)13-8-9-13/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,24,31)(H3,23,25,26,29)/b28-27+
InChIKeyAJZYUFNETGIINA-BYYHNAKLSA-N
MW454.49 g/mol
LogP3.86
Rot. Bonds7

About [2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] cyclopropanecarboxylate

[2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] cyclopropanecarboxylate (PubChem CID 164908611) has the molecular formula C22H26N6O5 and a molecular weight of 454.49 g/mol. Its IUPAC name is [2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] cyclopropanecarboxylate
PubChem CID164908611
Molecular FormulaC22H26N6O5
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Name[2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] cyclopropanecarboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(/N=N/c2ccccc2OC(=O)C2CC2)c(N)n1
InChIInChI=1S/C22H26N6O5/c1-22(2,3)33-21(31)24-12-18(29)25-17-11-10-15(19(23)26-17)28-27-14-6-4-5-7-16(14)32-20(30)13-8-9-13/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,24,31)(H3,23,25,26,29)/b28-27+
InChIKeyAJZYUFNETGIINA-BYYHNAKLSA-N
XLogP3.86
TPSA157.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.86
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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Related Compounds

N-(2-Ethoxyphenyl)-N-{[(2-methoxyethyl)carbamoyl]methyl}-N'-(pyridin-2-YL)succinamide
CID 3205199
tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxobutan-2-yl]carbamate
CID 70922520
tert-butyl N-[(2S)-1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxobutan-2-yl]carbamate
CID 70922521
tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 70922728
tert-butyl N-[(2S)-1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 70922729
tert-butyl N-[2-[(2-fluoro-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]carbamate
CID 140639509
tert-butyl N-[2-(4-fluoro-2-methyl-3-oxopyrido[2,3-b]pyrazin-8-yl)oxyphenyl]carbamate
CID 140639510
[2-[[2-Amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate
CID 175516437
N-(2-Methoxyphenyl)-N-{[(3-methylbutyl)carbamoyl]methyl}-N'-(pyridin-2-YL)succinamide
CID 3205142
N-(2-ethoxyphenyl)-N-{[N-(3-methylbutyl)carbamoyl]methyl}-N'-(2-pyridyl)butane-1,4-diamide
CID 3205143
[4-[(3-Amino-2-pyridinyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 19968966
tert-butyl N-[4-[(2-acetamido-3-amino-4-pyridinyl)oxy]phenyl]carbamate
CID 57974601

Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] cyclopropanecarboxylate?
The IUPAC name of [2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] cyclopropanecarboxylate (CID 164908611) is [2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] cyclopropanecarboxylate is CC(C)(C)OC(=O)NCC(=O)Nc1ccc(/N=N/c2ccccc2OC(=O)C2CC2)c(N)n1.
What is the InChIKey of [2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] cyclopropanecarboxylate?
The InChIKey is AJZYUFNETGIINA-BYYHNAKLSA-N. The full InChI is InChI=1S/C22H26N6O5/c1-22(2,3)33-21(31)24-12-18(29)25-17-11-10-15(19(23)26-17)28-27-14-6-4-5-7-16(14)32-20(30)13-8-9-13/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,24,31)(H3,23,25,26,29)/b28-27+.
What are the key properties of [2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] cyclopropanecarboxylate?
[2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] cyclopropanecarboxylate has a molecular weight of 454.49 g/mol, XLogP of 3.86, 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-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 164908611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).