[2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 5-methyl-2-oxo-1,3-dioxole-4-carboxylate

C23H24N6O8 — CID 174260997

IUPAC[2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 5-methyl-2-oxo-1,3-dioxole-4-carboxylate
SMILESCc1oc(=O)oc1C(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)CNC(=O)OC(C)(C)C)nc1N
InChIInChI=1S/C23H24N6O8/c1-12-18(36-22(33)34-12)20(31)35-15-8-6-5-7-13(15)28-29-14-9-10-16(27-19(14)24)26-17(30)11-25-21(32)37-23(2,3)4/h5-10H,11H2,1-4H3,(H,25,32)(H3,24,26,27,30)/b29-28+
InChIKeyGNSAHIRYXDIZQM-ZQHSETAFSA-N
MW512.48 g/mol
LogP3.62
Rot. Bonds7

About [2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 5-methyl-2-oxo-1,3-dioxole-4-carboxylate

[2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 5-methyl-2-oxo-1,3-dioxole-4-carboxylate (PubChem CID 174260997) has the molecular formula C23H24N6O8 and a molecular weight of 512.48 g/mol. Its IUPAC name is [2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 5-methyl-2-oxo-1,3-dioxole-4-carboxylate.

Molecular Properties

Compound Name[2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 5-methyl-2-oxo-1,3-dioxole-4-carboxylate
PubChem CID174260997
Molecular FormulaC23H24N6O8
Molecular Weight512.48 g/mol
Exact Mass512.17
IUPAC Name[2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 5-methyl-2-oxo-1,3-dioxole-4-carboxylate
SMILESCc1oc(=O)oc1C(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)CNC(=O)OC(C)(C)C)nc1N
InChIInChI=1S/C23H24N6O8/c1-12-18(36-22(33)34-12)20(31)35-15-8-6-5-7-13(15)28-29-14-9-10-16(27-19(14)24)26-17(30)11-25-21(32)37-23(2,3)4/h5-10H,11H2,1-4H3,(H,25,32)(H3,24,26,27,30)/b29-28+
InChIKeyGNSAHIRYXDIZQM-ZQHSETAFSA-N
XLogP3.62
TPSA200.71 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

Analyze [2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 5-methyl-2-oxo-1,3-dioxole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-methylbutanoate
CID 174263736
[2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate
CID 174260658
[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-amino-3-methylbutanoate
CID 174265100
[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]-methylphosphinic acid
CID 174260704
[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate
CID 164909193
2-amino-N-(6-amino-3-phenyldiazenyl-2-pyridinyl)acetamide;tert-butyl N-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-phenyldiazenyl-2-pyridinyl]carbamate;dihydrochloride
CID 160977412
[2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-3-hydroxy-2-methylpropanoate
CID 174261142
[2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] morpholine-4-carboxylate
CID 164909336
tert-butyl N-[2-[(7-methyl-1,8-naphthyridin-2-yl)amino]-2-oxoethyl]carbamate
CID 101036428
tert-butyl N-[2-oxo-2-[[6-(2-phenylphenoxy)-2-pyridinyl]amino]ethyl]carbamate
CID 146265063
tert-butyl N-[2-[2-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]carbamate
CID 108917414
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094

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] 5-methyl-2-oxo-1,3-dioxole-4-carboxylate?
The IUPAC name of [2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 5-methyl-2-oxo-1,3-dioxole-4-carboxylate (CID 174260997) is [2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 5-methyl-2-oxo-1,3-dioxole-4-carboxylate.
What is the SMILES notation for [2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 5-methyl-2-oxo-1,3-dioxole-4-carboxylate?
The canonical SMILES for [2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 5-methyl-2-oxo-1,3-dioxole-4-carboxylate is Cc1oc(=O)oc1C(=O)Oc1ccccc1/N=N/c1ccc(NC(=O)CNC(=O)OC(C)(C)C)nc1N.
What is the InChIKey of [2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 5-methyl-2-oxo-1,3-dioxole-4-carboxylate?
The InChIKey is GNSAHIRYXDIZQM-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H24N6O8/c1-12-18(36-22(33)34-12)20(31)35-15-8-6-5-7-13(15)28-29-14-9-10-16(27-19(14)24)26-17(30)11-25-21(32)37-23(2,3)4/h5-10H,11H2,1-4H3,(H,25,32)(H3,24,26,27,30)/b29-28+.
What are the key properties of [2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 5-methyl-2-oxo-1,3-dioxole-4-carboxylate?
[2-[[2-amino-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 5-methyl-2-oxo-1,3-dioxole-4-carboxylate has a molecular weight of 512.48 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 12 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] 5-methyl-2-oxo-1,3-dioxole-4-carboxylate is sourced from PubChem (CID 174260997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).