3-[4-[(E)-2-[6-[2-[2-[[4,4-dimethyl-3a-[(E)-2-[4-(methylamino)phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium

C54H70N7O4S2+ — CID 89210791

IUPAC3-[4-[(E)-2-[6-[2-[2-[[4,4-dimethyl-3a-[(E)-2-[4-(methylamino)phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium
SMILESCNc1ccc(/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/c6ccc(N(C)CCC[N+](C)(C)C)cc6)OCCN54)cc2C3(C)C)cc1
InChIInChI=1S/C54H69N7O4S2/c1-51(2)45-37-41(15-21-47(45)59-30-33-64-53(51,59)25-23-39-11-17-43(55-5)18-12-39)49(62)56-27-35-66-67-36-28-57-50(63)42-16-22-48-46(38-42)52(3,4)54(60(48)31-34-65-54)26-24-40-13-19-44(20-14-40)58(6)29-10-32-61(7,8)9/h11-26,37-38,55H,10,27-36H2,1-9H3,(H-,56,57,62,63)/p+1/b25-23+,26-24+
InChIKeyHPFPDQBAHRTBDK-OGGGYYITSA-O
MW945.33 g/mol
LogP8.88
Rot. Bonds19

About 3-[4-[(E)-2-[6-[2-[2-[[4,4-dimethyl-3a-[(E)-2-[4-(methylamino)phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium

3-[4-[(E)-2-[6-[2-[2-[[4,4-dimethyl-3a-[(E)-2-[4-(methylamino)phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium (PubChem CID 89210791) has the molecular formula C54H70N7O4S2+ and a molecular weight of 945.33 g/mol. Its IUPAC name is 3-[4-[(E)-2-[6-[2-[2-[[4,4-dimethyl-3a-[(E)-2-[4-(methylamino)phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[4-[(E)-2-[6-[2-[2-[[4,4-dimethyl-3a-[(E)-2-[4-(methylamino)phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium
PubChem CID89210791
Molecular FormulaC54H70N7O4S2+
Molecular Weight945.33 g/mol
Exact Mass944.49
IUPAC Name3-[4-[(E)-2-[6-[2-[2-[[4,4-dimethyl-3a-[(E)-2-[4-(methylamino)phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium
SMILESCNc1ccc(/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/c6ccc(N(C)CCC[N+](C)(C)C)cc6)OCCN54)cc2C3(C)C)cc1
InChIInChI=1S/C54H69N7O4S2/c1-51(2)45-37-41(15-21-47(45)59-30-33-64-53(51,59)25-23-39-11-17-43(55-5)18-12-39)49(62)56-27-35-66-67-36-28-57-50(63)42-16-22-48-46(38-42)52(3,4)54(60(48)31-34-65-54)26-24-40-13-19-44(20-14-40)58(6)29-10-32-61(7,8)9/h11-26,37-38,55H,10,27-36H2,1-9H3,(H-,56,57,62,63)/p+1/b25-23+,26-24+
InChIKeyHPFPDQBAHRTBDK-OGGGYYITSA-O
XLogP8.88
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.33
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-[6-[2-[2-[[4,4-dimethyl-3a-[(E)-2-[4-(methylamino)phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium?
The IUPAC name of 3-[4-[(E)-2-[6-[2-[2-[[4,4-dimethyl-3a-[(E)-2-[4-(methylamino)phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium (CID 89210791) is 3-[4-[(E)-2-[6-[2-[2-[[4,4-dimethyl-3a-[(E)-2-[4-(methylamino)phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium.
What is the SMILES notation for 3-[4-[(E)-2-[6-[2-[2-[[4,4-dimethyl-3a-[(E)-2-[4-(methylamino)phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium?
The canonical SMILES for 3-[4-[(E)-2-[6-[2-[2-[[4,4-dimethyl-3a-[(E)-2-[4-(methylamino)phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium is CNc1ccc(/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/c6ccc(N(C)CCC[N+](C)(C)C)cc6)OCCN54)cc2C3(C)C)cc1.
What is the InChIKey of 3-[4-[(E)-2-[6-[2-[2-[[4,4-dimethyl-3a-[(E)-2-[4-(methylamino)phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium?
The InChIKey is HPFPDQBAHRTBDK-OGGGYYITSA-O. The full InChI is InChI=1S/C54H69N7O4S2/c1-51(2)45-37-41(15-21-47(45)59-30-33-64-53(51,59)25-23-39-11-17-43(55-5)18-12-39)49(62)56-27-35-66-67-36-28-57-50(63)42-16-22-48-46(38-42)52(3,4)54(60(48)31-34-65-54)26-24-40-13-19-44(20-14-40)58(6)29-10-32-61(7,8)9/h11-26,37-38,55H,10,27-36H2,1-9H3,(H-,56,57,62,63)/p+1/b25-23+,26-24+.
What are the key properties of 3-[4-[(E)-2-[6-[2-[2-[[4,4-dimethyl-3a-[(E)-2-[4-(methylamino)phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium?
3-[4-[(E)-2-[6-[2-[2-[[4,4-dimethyl-3a-[(E)-2-[4-(methylamino)phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium has a molecular weight of 945.33 g/mol, XLogP of 8.88, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-[6-[2-[2-[[4,4-dimethyl-3a-[(E)-2-[4-(methylamino)phenyl]ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium is sourced from PubChem (CID 89210791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).