[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl] N,N-diethylcarbamodithioate

C56H78N14O10S6 — CID 21301943

IUPAC[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1c(C)ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCN(CCCNC(=O)C(=O)NNc4ccc(NS(=O)(=O)c5ccc(C)c(NC(=O)CSC(=S)N(CC)CC)c5C)cc4)CC3)cc2)c1C
InChIInChI=1S/C56H78N14O10S6/c1-9-69(10-2)55(81)83-35-47(71)59-49-37(5)15-25-45(39(49)7)85(77,78)65-43-21-17-41(18-22-43)61-63-53(75)51(73)57-27-13-29-67-31-33-68(34-32-67)30-14-28-58-52(74)54(76)64-62-42-19-23-44(24-20-42)66-86(79,80)46-26-16-38(6)50(40(46)8)60-48(72)36-84-56(82)70(11-3)12-4/h15-26,61-62,65-66H,9-14,27-36H2,1-8H3,(H,57,73)(H,58,74)(H,59,71)(H,60,72)(H,63,75)(H,64,76)
InChIKeyLVMYMDYZFUJXNA-UHFFFAOYSA-N
MW1299.73 g/mol
LogP5.34
Rot. Bonds28

About [2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl] N,N-diethylcarbamodithioate

[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 21301943) has the molecular formula C56H78N14O10S6 and a molecular weight of 1299.73 g/mol. Its IUPAC name is [2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID21301943
Molecular FormulaC56H78N14O10S6
Molecular Weight1299.73 g/mol
Exact Mass1298.43
IUPAC Name[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1c(C)ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCN(CCCNC(=O)C(=O)NNc4ccc(NS(=O)(=O)c5ccc(C)c(NC(=O)CSC(=S)N(CC)CC)c5C)cc4)CC3)cc2)c1C
InChIInChI=1S/C56H78N14O10S6/c1-9-69(10-2)55(81)83-35-47(71)59-49-37(5)15-25-45(39(49)7)85(77,78)65-43-21-17-41(18-22-43)61-63-53(75)51(73)57-27-13-29-67-31-33-68(34-32-67)30-14-28-58-52(74)54(76)64-62-42-19-23-44(24-20-42)66-86(79,80)46-26-16-38(6)50(40(46)8)60-48(72)36-84-56(82)70(11-3)12-4/h15-26,61-62,65-66H,9-14,27-36H2,1-8H3,(H,57,73)(H,58,74)(H,59,71)(H,60,72)(H,63,75)(H,64,76)
InChIKeyLVMYMDYZFUJXNA-UHFFFAOYSA-N
XLogP5.34
TPSA303.96 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001299.73
LogP ≤ 55.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl] N,N-diethylcarbamodithioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 21301943) is [2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)Nc1c(C)ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCN(CCCNC(=O)C(=O)NNc4ccc(NS(=O)(=O)c5ccc(C)c(NC(=O)CSC(=S)N(CC)CC)c5C)cc4)CC3)cc2)c1C.
What is the InChIKey of [2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is LVMYMDYZFUJXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78N14O10S6/c1-9-69(10-2)55(81)83-35-47(71)59-49-37(5)15-25-45(39(49)7)85(77,78)65-43-21-17-41(18-22-43)61-63-53(75)51(73)57-27-13-29-67-31-33-68(34-32-67)30-14-28-58-52(74)54(76)64-62-42-19-23-44(24-20-42)66-86(79,80)46-26-16-38(6)50(40(46)8)60-48(72)36-84-56(82)70(11-3)12-4/h15-26,61-62,65-66H,9-14,27-36H2,1-8H3,(H,57,73)(H,58,74)(H,59,71)(H,60,72)(H,63,75)(H,64,76).
What are the key properties of [2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 1299.73 g/mol, XLogP of 5.34, 28 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[4-[2-[2-[3-[4-[3-[[2-[2-[4-[[3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-2,4-dimethylphenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]piperazin-1-yl]propylamino]-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 21301943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).