6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-N-[(2S)-1-[(6-hydrazinyl-3-pyridinyl)sulfonylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-dimethylhexanamide

C40H42N6O8S — CID 10305963

IUPAC6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-N-[(2S)-1-[(6-hydrazinyl-3-pyridinyl)sulfonylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-dimethylhexanamide
SMILESCC(C)(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NS(=O)(=O)c1ccc(NN)nc1
InChIInChI=1S/C40H42N6O8S/c1-40(2,39(49)44-33(20-26-10-13-30(47)14-11-26)38(48)46-55(50,51)31-15-17-36(45-41)42-24-31)18-6-7-19-52-37-23-29(21-32(43-37)27-8-4-3-5-9-27)28-12-16-34-35(22-28)54-25-53-34/h3-5,8-17,21-24,33,47H,6-7,18-20,25,41H2,1-2H3,(H,42,45)(H,44,49)(H,46,48)/t33-/m0/s1
InChIKeyWPNSIVSWILHXAA-XIFFEERXSA-N
MW766.88 g/mol
LogP5.34
Rot. Bonds16

About 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-N-[(2S)-1-[(6-hydrazinyl-3-pyridinyl)sulfonylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-dimethylhexanamide

6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-N-[(2S)-1-[(6-hydrazinyl-3-pyridinyl)sulfonylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-dimethylhexanamide (PubChem CID 10305963) has the molecular formula C40H42N6O8S and a molecular weight of 766.88 g/mol. Its IUPAC name is 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-N-[(2S)-1-[(6-hydrazinyl-3-pyridinyl)sulfonylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-dimethylhexanamide.

Molecular Properties

Compound Name6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-N-[(2S)-1-[(6-hydrazinyl-3-pyridinyl)sulfonylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-dimethylhexanamide
PubChem CID10305963
Molecular FormulaC40H42N6O8S
Molecular Weight766.88 g/mol
Exact Mass766.28
IUPAC Name6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-N-[(2S)-1-[(6-hydrazinyl-3-pyridinyl)sulfonylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-dimethylhexanamide
SMILESCC(C)(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NS(=O)(=O)c1ccc(NN)nc1
InChIInChI=1S/C40H42N6O8S/c1-40(2,39(49)44-33(20-26-10-13-30(47)14-11-26)38(48)46-55(50,51)31-15-17-36(45-41)42-24-31)18-6-7-19-52-37-23-29(21-32(43-37)27-8-4-3-5-9-27)28-12-16-34-35(22-28)54-25-53-34/h3-5,8-17,21-24,33,47H,6-7,18-20,25,41H2,1-2H3,(H,42,45)(H,44,49)(H,46,48)/t33-/m0/s1
InChIKeyWPNSIVSWILHXAA-XIFFEERXSA-N
XLogP5.34
TPSA204.09 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.88
LogP ≤ 55.34
H-Bond Donors ≤ 55
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-N-[(2S)-1-[(6-hydrazinyl-3-pyridinyl)sulfonylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-dimethylhexanamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoyl]amino]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoate
CID 59899616
4-(1,3-benzodioxol-5-yl)-2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-6-phenylpyridine
CID 18987197
(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
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 40931988
2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid
CID 160832583
(2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]propanoic acid
CID 57067537
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3916597
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871412
2-[5-methyl-5-(tetrazolidin-5-yl)hexoxy]-4,6-diphenylpyridine
CID 78172902
N-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113026762
2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 122510040
[5-(1,3-benzodioxol-5-yloxymethyl)-2-pyridinyl]hydrazine
CID 55051241

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-N-[(2S)-1-[(6-hydrazinyl-3-pyridinyl)sulfonylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-dimethylhexanamide?
The IUPAC name of 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-N-[(2S)-1-[(6-hydrazinyl-3-pyridinyl)sulfonylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-dimethylhexanamide (CID 10305963) is 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-N-[(2S)-1-[(6-hydrazinyl-3-pyridinyl)sulfonylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-dimethylhexanamide.
What is the SMILES notation for 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-N-[(2S)-1-[(6-hydrazinyl-3-pyridinyl)sulfonylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-dimethylhexanamide?
The canonical SMILES for 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-N-[(2S)-1-[(6-hydrazinyl-3-pyridinyl)sulfonylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-dimethylhexanamide is CC(C)(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NS(=O)(=O)c1ccc(NN)nc1.
What is the InChIKey of 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-N-[(2S)-1-[(6-hydrazinyl-3-pyridinyl)sulfonylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-dimethylhexanamide?
The InChIKey is WPNSIVSWILHXAA-XIFFEERXSA-N. The full InChI is InChI=1S/C40H42N6O8S/c1-40(2,39(49)44-33(20-26-10-13-30(47)14-11-26)38(48)46-55(50,51)31-15-17-36(45-41)42-24-31)18-6-7-19-52-37-23-29(21-32(43-37)27-8-4-3-5-9-27)28-12-16-34-35(22-28)54-25-53-34/h3-5,8-17,21-24,33,47H,6-7,18-20,25,41H2,1-2H3,(H,42,45)(H,44,49)(H,46,48)/t33-/m0/s1.
What are the key properties of 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-N-[(2S)-1-[(6-hydrazinyl-3-pyridinyl)sulfonylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-dimethylhexanamide?
6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-N-[(2S)-1-[(6-hydrazinyl-3-pyridinyl)sulfonylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-dimethylhexanamide has a molecular weight of 766.88 g/mol, XLogP of 5.34, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-N-[(2S)-1-[(6-hydrazinyl-3-pyridinyl)sulfonylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-dimethylhexanamide is sourced from PubChem (CID 10305963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).