[4-[2-[6-[[3-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-methylbutoxy]-3-methylbutanoyl]amino]hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate

C38H54FN6O9PS — CID 123889883

IUPAC[4-[2-[6-[[3-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-methylbutoxy]-3-methylbutanoyl]amino]hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NC(C)(C)CCOC(C)(C)CC(=O)NCCCCCCNC(=O)C(F)c3ccc(OP(=O)(O)O)cc3)cc2)cc1
InChIInChI=1S/C38H54FN6O9PS/c1-37(2,44-56(51,52)33-21-15-30(16-22-33)43-42-29-13-17-31(18-14-29)45(5)6)23-26-53-38(3,4)27-34(46)40-24-9-7-8-10-25-41-36(47)35(39)28-11-19-32(20-12-28)54-55(48,49)50/h11-22,35,44H,7-10,23-27H2,1-6H3,(H,40,46)(H,41,47)(H2,48,49,50)/b43-42+
InChIKeyDVHJDRVULCNZBV-HBSCQBRPSA-N
MW820.92 g/mol
LogP6.78
Rot. Bonds23

About [4-[2-[6-[[3-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-methylbutoxy]-3-methylbutanoyl]amino]hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate

[4-[2-[6-[[3-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-methylbutoxy]-3-methylbutanoyl]amino]hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate (PubChem CID 123889883) has the molecular formula C38H54FN6O9PS and a molecular weight of 820.92 g/mol. Its IUPAC name is [4-[2-[6-[[3-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-methylbutoxy]-3-methylbutanoyl]amino]hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[2-[6-[[3-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-methylbutoxy]-3-methylbutanoyl]amino]hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate
PubChem CID123889883
Molecular FormulaC38H54FN6O9PS
Molecular Weight820.92 g/mol
Exact Mass820.34
IUPAC Name[4-[2-[6-[[3-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-methylbutoxy]-3-methylbutanoyl]amino]hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NC(C)(C)CCOC(C)(C)CC(=O)NCCCCCCNC(=O)C(F)c3ccc(OP(=O)(O)O)cc3)cc2)cc1
InChIInChI=1S/C38H54FN6O9PS/c1-37(2,44-56(51,52)33-21-15-30(16-22-33)43-42-29-13-17-31(18-14-29)45(5)6)23-26-53-38(3,4)27-34(46)40-24-9-7-8-10-25-41-36(47)35(39)28-11-19-32(20-12-28)54-55(48,49)50/h11-22,35,44H,7-10,23-27H2,1-6H3,(H,40,46)(H,41,47)(H2,48,49,50)/b43-42+
InChIKeyDVHJDRVULCNZBV-HBSCQBRPSA-N
XLogP6.78
TPSA208.32 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.92
LogP ≤ 56.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[2-[6-[[3-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-methylbutoxy]-3-methylbutanoyl]amino]hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate with MolForge

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Related Compounds

[4-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate
CID 118325913
4-[[4-(dimethylamino)phenyl]diazenyl]-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]benzenesulfonamide
CID 143678928
4-[[4-(dimethylamino)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 122068851
(2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid
CID 101250685
N-(3-aminopropyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
CID 155404148
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
CID 138743755
4-[[4-(dimethylamino)phenyl]diazenyl]-N-(3-triethoxysilylpropyl)benzamide
CID 91272770
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]propyl]acetamide
CID 59342844
2-[1-[(4-chlorophenoxy)methyl]-5-methoxy-2-methylindol-3-yl]-N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethyl]acetamide
CID 88571290
4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide
CID 3266790
(2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate
CID 90736519
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide
CID 66871362

Frequently Asked Questions

What is the IUPAC name of [4-[2-[6-[[3-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-methylbutoxy]-3-methylbutanoyl]amino]hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[2-[6-[[3-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-methylbutoxy]-3-methylbutanoyl]amino]hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate (CID 123889883) is [4-[2-[6-[[3-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-methylbutoxy]-3-methylbutanoyl]amino]hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[2-[6-[[3-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-methylbutoxy]-3-methylbutanoyl]amino]hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[2-[6-[[3-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-methylbutoxy]-3-methylbutanoyl]amino]hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NC(C)(C)CCOC(C)(C)CC(=O)NCCCCCCNC(=O)C(F)c3ccc(OP(=O)(O)O)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[6-[[3-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-methylbutoxy]-3-methylbutanoyl]amino]hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate?
The InChIKey is DVHJDRVULCNZBV-HBSCQBRPSA-N. The full InChI is InChI=1S/C38H54FN6O9PS/c1-37(2,44-56(51,52)33-21-15-30(16-22-33)43-42-29-13-17-31(18-14-29)45(5)6)23-26-53-38(3,4)27-34(46)40-24-9-7-8-10-25-41-36(47)35(39)28-11-19-32(20-12-28)54-55(48,49)50/h11-22,35,44H,7-10,23-27H2,1-6H3,(H,40,46)(H,41,47)(H2,48,49,50)/b43-42+.
What are the key properties of [4-[2-[6-[[3-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-methylbutoxy]-3-methylbutanoyl]amino]hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate?
[4-[2-[6-[[3-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-methylbutoxy]-3-methylbutanoyl]amino]hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate has a molecular weight of 820.92 g/mol, XLogP of 6.78, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[6-[[3-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-methylbutoxy]-3-methylbutanoyl]amino]hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 123889883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).