2-methylsulfinylsulfanylethyl 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate

C27H33N3O12S2 — CID 144534571

IUPAC2-methylsulfinylsulfanylethyl 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate
SMILESCC(C)Cc1ccc(C(C)C(=O)Nc2ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)OCCSS(C)=O)c2)cc1
InChIInChI=1S/C27H33N3O12S2/c1-17(2)13-19-5-7-20(8-6-19)18(3)26(32)28-21-9-10-24(23(14-21)27(33)39-11-12-43-44(4)38)41-25(31)15-22(42-30(36)37)16-40-29(34)35/h5-10,14,17-18,22H,11-13,15-16H2,1-4H3,(H,28,32)
InChIKeyDLRMJXATKHEMRQ-UHFFFAOYSA-N
MW655.70 g/mol
LogP3.89
Rot. Bonds18

About 2-methylsulfinylsulfanylethyl 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate

2-methylsulfinylsulfanylethyl 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate (PubChem CID 144534571) has the molecular formula C27H33N3O12S2 and a molecular weight of 655.70 g/mol. Its IUPAC name is 2-methylsulfinylsulfanylethyl 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate.

Molecular Properties

Compound Name2-methylsulfinylsulfanylethyl 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate
PubChem CID144534571
Molecular FormulaC27H33N3O12S2
Molecular Weight655.70 g/mol
Exact Mass655.15
IUPAC Name2-methylsulfinylsulfanylethyl 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate
SMILESCC(C)Cc1ccc(C(C)C(=O)Nc2ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)OCCSS(C)=O)c2)cc1
InChIInChI=1S/C27H33N3O12S2/c1-17(2)13-19-5-7-20(8-6-19)18(3)26(32)28-21-9-10-24(23(14-21)27(33)39-11-12-43-44(4)38)41-25(31)15-22(42-30(36)37)16-40-29(34)35/h5-10,14,17-18,22H,11-13,15-16H2,1-4H3,(H,28,32)
InChIKeyDLRMJXATKHEMRQ-UHFFFAOYSA-N
XLogP3.89
TPSA203.51 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.70
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-methylsulfinylsulfanylethyl 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate with MolForge

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Related Compounds

[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-[3-[4-(2-methylpropyl)phenyl]-2-oxobutyl]benzoate
CID 160862179
N,2-bis[4-(2-methylpropyl)phenyl]propanamide
CID 3436173
(4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate
CID 161481348
propyl 4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate
CID 54782126
N-(2-methoxy-5-nitrophenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782119
(2S)-N-(3,4-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 1228270
(2S)-N-(3,5-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 1228329
(2R)-N-(3,5-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 1228330
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7313989
2-[4-(2-methylpropyl)phenyl]-N-[4-[4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]phenyl]phenyl]propanamide
CID 54781151
N-(3-methylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 5183452
N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782184

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinylsulfanylethyl 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate?
The IUPAC name of 2-methylsulfinylsulfanylethyl 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate (CID 144534571) is 2-methylsulfinylsulfanylethyl 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate.
What is the SMILES notation for 2-methylsulfinylsulfanylethyl 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate?
The canonical SMILES for 2-methylsulfinylsulfanylethyl 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate is CC(C)Cc1ccc(C(C)C(=O)Nc2ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)OCCSS(C)=O)c2)cc1.
What is the InChIKey of 2-methylsulfinylsulfanylethyl 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate?
The InChIKey is DLRMJXATKHEMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O12S2/c1-17(2)13-19-5-7-20(8-6-19)18(3)26(32)28-21-9-10-24(23(14-21)27(33)39-11-12-43-44(4)38)41-25(31)15-22(42-30(36)37)16-40-29(34)35/h5-10,14,17-18,22H,11-13,15-16H2,1-4H3,(H,28,32).
What are the key properties of 2-methylsulfinylsulfanylethyl 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate?
2-methylsulfinylsulfanylethyl 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate has a molecular weight of 655.70 g/mol, XLogP of 3.89, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinylsulfanylethyl 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate is sourced from PubChem (CID 144534571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).