5-[4-Methylsulfanyl-3-(morpholine-4-sulfonyl)-benzoylamino]-2-(2-{[4-methylsulfanyl-3-(morpholine-4-sulfonyl)-benzoylamino]-phenyl}-vinyl)-benzenesulfonic Acid, 2,2-Dimethylpropyl Ester

HCID 57268489
Substructure searchFind similar structures

Basic information

Standard SMILES
CSc1ccc(C(=O)Nc2ccc(C=Cc3ccccc3NC(=O)c3ccc(SC)c(S(=O)(=O)N4CCOCC4)c3)c(S(=O)(=O)OCC(C)(C)C)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey
KVKBBPUGXFAKBB-UHFFFAOYSA-N
Molecular formula
C43H50N4O11S5
Average molar mass
959.2 g/mol

Names & identifiers

Preferred name
5-[4-Methylsulfanyl-3-(morpholine-4-sulfonyl)-benzoylamino]-2-(2-{[4-methylsulfanyl-3-(morpholine-4-sulfonyl)-benzoylamino]-phenyl}-vinyl)-benzenesulfonic Acid, 2,2-Dimethylpropyl Ester
IUPAC
2,2-dimethylpropyl 5-[(4-methylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2-[2-[2-[(4-methylsulfanyl-3-morpholin-4-ylsulfonylbenzoyl)amino]phenyl]ethenyl]benzenesulfonate

Names & synonyms

KVKBBPUGXFAKBB-UHFFFAOYSA-N5-[4-Methylsulfanyl-3-(morpholine-4-sulfonyl)-benzoylamino]-2-(2-{[4-methylsulfanyl-3-(morpholine-4-sulfonyl)-benzoylamino]-phenyl}-vinyl)-benzenesulfonic Acid, 2,2-Dimethylpropyl Ester

Database identifiers

PubChem CID
57268489

Properties

Computed structural properties

XLogP
5.4
Topological polar surface area
271 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
15
Rotatable bonds
16
Heavy atoms
63

Related reactions

1 records
New reaction record

Linked notes

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