[1-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecoxy]propan-2-yl] 5-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxypentanoate

C54H71N6O15PS2 — CID 10192049

IUPAC[1-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecoxy]propan-2-yl] 5-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxypentanoate
SMILESCCN(CC)c1ccc2nc3c4cc(OCCCCC(=O)OC(COCCCCCCCCCCCCNc5ccc([N+](=O)[O-])c6nonc56)COP(=O)(OCCSC(C)=O)OCCSC(C)=O)ccc4c(=O)cc-3oc2c1
InChIInChI=1S/C54H71N6O15PS2/c1-5-59(6-2)40-20-23-45-49(33-40)74-50-35-48(63)43-22-21-41(34-44(43)52(50)56-45)69-28-18-15-19-51(64)73-42(37-72-76(67,70-29-31-77-38(3)61)71-30-32-78-39(4)62)36-68-27-17-14-12-10-8-7-9-11-13-16-26-55-46-24-25-47(60(65)66)54-53(46)57-75-58-54/h20-25,33-35,42,55H,5-19,26-32,36-37H2,1-4H3
InChIKeyIBPLKCBNKXKESV-UHFFFAOYSA-N
MW1139.30 g/mol
LogP11.94
Rot. Bonds38

About [1-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecoxy]propan-2-yl] 5-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxypentanoate

[1-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecoxy]propan-2-yl] 5-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxypentanoate (PubChem CID 10192049) has the molecular formula C54H71N6O15PS2 and a molecular weight of 1139.30 g/mol. Its IUPAC name is [1-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecoxy]propan-2-yl] 5-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxypentanoate.

Molecular Properties

Compound Name[1-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecoxy]propan-2-yl] 5-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxypentanoate
PubChem CID10192049
Molecular FormulaC54H71N6O15PS2
Molecular Weight1139.30 g/mol
Exact Mass1138.42
IUPAC Name[1-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecoxy]propan-2-yl] 5-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxypentanoate
SMILESCCN(CC)c1ccc2nc3c4cc(OCCCCC(=O)OC(COCCCCCCCCCCCCNc5ccc([N+](=O)[O-])c6nonc56)COP(=O)(OCCSC(C)=O)OCCSC(C)=O)ccc4c(=O)cc-3oc2c1
InChIInChI=1S/C54H71N6O15PS2/c1-5-59(6-2)40-20-23-45-49(33-40)74-50-35-48(63)43-22-21-41(34-44(43)52(50)56-45)69-28-18-15-19-51(64)73-42(37-72-76(67,70-29-31-77-38(3)61)71-30-32-78-39(4)62)36-68-27-17-14-12-10-8-7-9-11-13-16-26-55-46-24-25-47(60(65)66)54-53(46)57-75-58-54/h20-25,33-35,42,55H,5-19,26-32,36-37H2,1-4H3
InChIKeyIBPLKCBNKXKESV-UHFFFAOYSA-N
XLogP11.94
TPSA264.09 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds38
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.30
LogP ≤ 511.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [1-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecoxy]propan-2-yl] 5-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxypentanoate with MolForge

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Related Compounds

N-[(E,2S,3R)-7-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-1,3-dihydroxyhept-4-en-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
CID 72702731
12-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-N-[(E,2S,3R)-1,3-dihydroxy-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hept-4-en-2-yl]dodecanamide
CID 72702732
6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid
CID 10527463
2-[hydroxy-[(2R)-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]-3-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 54146187
9-(diethylamino)-2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-(3-hydroxypropoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzo[a]phenoxazin-5-one
CID 102484506
[(2R)-2-hydroperoxy-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 118390104
2-[[3-[4-[[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxymethyl]triazol-1-yl]propoxy-tetradecoxyphosphoryl]amino]ethyl-hydroxy-dimethylazanium
CID 102341222
(2S)-2-amino-3-[11-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]undecoxy]propan-1-ol
CID 11327699
N-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-1-yl]acetamide
CID 20688806
2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate
CID 72527252
2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl (E)-4-hydroxy-2-[(E)-2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate
CID 59141342
4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid
CID 102469977

Frequently Asked Questions

What is the IUPAC name of [1-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecoxy]propan-2-yl] 5-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxypentanoate?
The IUPAC name of [1-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecoxy]propan-2-yl] 5-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxypentanoate (CID 10192049) is [1-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecoxy]propan-2-yl] 5-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxypentanoate.
What is the SMILES notation for [1-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecoxy]propan-2-yl] 5-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxypentanoate?
The canonical SMILES for [1-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecoxy]propan-2-yl] 5-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxypentanoate is CCN(CC)c1ccc2nc3c4cc(OCCCCC(=O)OC(COCCCCCCCCCCCCNc5ccc([N+](=O)[O-])c6nonc56)COP(=O)(OCCSC(C)=O)OCCSC(C)=O)ccc4c(=O)cc-3oc2c1.
What is the InChIKey of [1-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecoxy]propan-2-yl] 5-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxypentanoate?
The InChIKey is IBPLKCBNKXKESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H71N6O15PS2/c1-5-59(6-2)40-20-23-45-49(33-40)74-50-35-48(63)43-22-21-41(34-44(43)52(50)56-45)69-28-18-15-19-51(64)73-42(37-72-76(67,70-29-31-77-38(3)61)71-30-32-78-39(4)62)36-68-27-17-14-12-10-8-7-9-11-13-16-26-55-46-24-25-47(60(65)66)54-53(46)57-75-58-54/h20-25,33-35,42,55H,5-19,26-32,36-37H2,1-4H3.
What are the key properties of [1-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecoxy]propan-2-yl] 5-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxypentanoate?
[1-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecoxy]propan-2-yl] 5-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxypentanoate has a molecular weight of 1139.30 g/mol, XLogP of 11.94, 38 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-3-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecoxy]propan-2-yl] 5-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxypentanoate is sourced from PubChem (CID 10192049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).