[5-[3-[4-[2-carboxy-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]ethyl]phenoxy]propylcarbamoyl]-2-pyridinyl]-[(E)-(2-oxidoperoxysulfanylphenyl)methylideneamino]azanium

C48H48N6O9S — CID 22089137

IUPAC[5-[3-[4-[2-carboxy-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]ethyl]phenoxy]propylcarbamoyl]-2-pyridinyl]-[(E)-(2-oxidoperoxysulfanylphenyl)methylideneamino]azanium
SMILESO=C(CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)NC(Cc1ccc(OCCCNC(=O)c2ccc([NH2+]/N=C/c3ccccc3SOO[O-])nc2)cc1)C(=O)O
InChIInChI=1S/C48H48N6O9S/c55-45(19-8-3-11-27-61-46-31-39(35-13-4-1-5-14-35)30-41(53-46)36-15-6-2-7-16-36)52-42(48(57)58)29-34-20-23-40(24-21-34)60-28-12-26-49-47(56)38-22-25-44(50-32-38)54-51-33-37-17-9-10-18-43(37)64-63-62-59/h1-2,4-7,9-10,13-18,20-25,30-33,42,59H,3,8,11-12,19,26-29H2,(H,49,56)(H,50,54)(H,52,55)(H,57,58)/b51-33+
InChIKeyOOMZMOVDTZOTOY-OVRSZWOOSA-N
MW885.01 g/mol
LogP6.22
Rot. Bonds25

About [5-[3-[4-[2-carboxy-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]ethyl]phenoxy]propylcarbamoyl]-2-pyridinyl]-[(E)-(2-oxidoperoxysulfanylphenyl)methylideneamino]azanium

[5-[3-[4-[2-carboxy-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]ethyl]phenoxy]propylcarbamoyl]-2-pyridinyl]-[(E)-(2-oxidoperoxysulfanylphenyl)methylideneamino]azanium (PubChem CID 22089137) has the molecular formula C48H48N6O9S and a molecular weight of 885.01 g/mol. Its IUPAC name is [5-[3-[4-[2-carboxy-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]ethyl]phenoxy]propylcarbamoyl]-2-pyridinyl]-[(E)-(2-oxidoperoxysulfanylphenyl)methylideneamino]azanium.

Molecular Properties

Compound Name[5-[3-[4-[2-carboxy-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]ethyl]phenoxy]propylcarbamoyl]-2-pyridinyl]-[(E)-(2-oxidoperoxysulfanylphenyl)methylideneamino]azanium
PubChem CID22089137
Molecular FormulaC48H48N6O9S
Molecular Weight885.01 g/mol
Exact Mass884.32
IUPAC Name[5-[3-[4-[2-carboxy-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]ethyl]phenoxy]propylcarbamoyl]-2-pyridinyl]-[(E)-(2-oxidoperoxysulfanylphenyl)methylideneamino]azanium
SMILESO=C(CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)NC(Cc1ccc(OCCCNC(=O)c2ccc([NH2+]/N=C/c3ccccc3SOO[O-])nc2)cc1)C(=O)O
InChIInChI=1S/C48H48N6O9S/c55-45(19-8-3-11-27-61-46-31-39(35-13-4-1-5-14-35)30-41(53-46)36-15-6-2-7-16-36)52-42(48(57)58)29-34-20-23-40(24-21-34)60-28-12-26-49-47(56)38-22-25-44(50-32-38)54-51-33-37-17-9-10-18-43(37)64-63-62-59/h1-2,4-7,9-10,13-18,20-25,30-33,42,59H,3,8,11-12,19,26-29H2,(H,49,56)(H,50,54)(H,52,55)(H,57,58)/b51-33+
InChIKeyOOMZMOVDTZOTOY-OVRSZWOOSA-N
XLogP6.22
TPSA210.23 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.01
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [5-[3-[4-[2-carboxy-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]ethyl]phenoxy]propylcarbamoyl]-2-pyridinyl]-[(E)-(2-oxidoperoxysulfanylphenyl)methylideneamino]azanium with MolForge

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Related Compounds

2-[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[(2E)-2-[(2-methoxyperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid
CID 59078078
2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[[6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid
CID 91154581
2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid
CID 23501830
(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexyl]amino]-3-[[6-[(2E)-2-[(2-oxidoperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 59034072
2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 22089101
2-[(E)-[[5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2-pyridinyl]azaniumyl]iminomethyl]benzenesulfonate
CID 59034823
N-[4-(aminomethyl)phenyl]sulfanyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide
CID 142139693
2-[[2-[4-[(4,6-diphenyl-2-pyridinyl)oxy]butanoylamino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 23501747
3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
CID 18625805
2-[[4-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-oxo-3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butanoyl]amino]butanedioic acid
CID 10284519
2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride
CID 70105562
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856

Frequently Asked Questions

What is the IUPAC name of [5-[3-[4-[2-carboxy-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]ethyl]phenoxy]propylcarbamoyl]-2-pyridinyl]-[(E)-(2-oxidoperoxysulfanylphenyl)methylideneamino]azanium?
The IUPAC name of [5-[3-[4-[2-carboxy-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]ethyl]phenoxy]propylcarbamoyl]-2-pyridinyl]-[(E)-(2-oxidoperoxysulfanylphenyl)methylideneamino]azanium (CID 22089137) is [5-[3-[4-[2-carboxy-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]ethyl]phenoxy]propylcarbamoyl]-2-pyridinyl]-[(E)-(2-oxidoperoxysulfanylphenyl)methylideneamino]azanium.
What is the SMILES notation for [5-[3-[4-[2-carboxy-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]ethyl]phenoxy]propylcarbamoyl]-2-pyridinyl]-[(E)-(2-oxidoperoxysulfanylphenyl)methylideneamino]azanium?
The canonical SMILES for [5-[3-[4-[2-carboxy-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]ethyl]phenoxy]propylcarbamoyl]-2-pyridinyl]-[(E)-(2-oxidoperoxysulfanylphenyl)methylideneamino]azanium is O=C(CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)NC(Cc1ccc(OCCCNC(=O)c2ccc([NH2+]/N=C/c3ccccc3SOO[O-])nc2)cc1)C(=O)O.
What is the InChIKey of [5-[3-[4-[2-carboxy-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]ethyl]phenoxy]propylcarbamoyl]-2-pyridinyl]-[(E)-(2-oxidoperoxysulfanylphenyl)methylideneamino]azanium?
The InChIKey is OOMZMOVDTZOTOY-OVRSZWOOSA-N. The full InChI is InChI=1S/C48H48N6O9S/c55-45(19-8-3-11-27-61-46-31-39(35-13-4-1-5-14-35)30-41(53-46)36-15-6-2-7-16-36)52-42(48(57)58)29-34-20-23-40(24-21-34)60-28-12-26-49-47(56)38-22-25-44(50-32-38)54-51-33-37-17-9-10-18-43(37)64-63-62-59/h1-2,4-7,9-10,13-18,20-25,30-33,42,59H,3,8,11-12,19,26-29H2,(H,49,56)(H,50,54)(H,52,55)(H,57,58)/b51-33+.
What are the key properties of [5-[3-[4-[2-carboxy-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]ethyl]phenoxy]propylcarbamoyl]-2-pyridinyl]-[(E)-(2-oxidoperoxysulfanylphenyl)methylideneamino]azanium?
[5-[3-[4-[2-carboxy-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]ethyl]phenoxy]propylcarbamoyl]-2-pyridinyl]-[(E)-(2-oxidoperoxysulfanylphenyl)methylideneamino]azanium has a molecular weight of 885.01 g/mol, XLogP of 6.22, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[4-[2-carboxy-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]ethyl]phenoxy]propylcarbamoyl]-2-pyridinyl]-[(E)-(2-oxidoperoxysulfanylphenyl)methylideneamino]azanium is sourced from PubChem (CID 22089137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).