(2S)-2-[[4-[3-(2,3-dihexadecoxypropylsulfanyl)propanoylamino]phenyl]carbonylamino]pentanedioic acid

Systemtic Name: (2S)-2-[[4-[3-(2,3-dihexadecoxypropylsulfanyl)propanoylamino]phenyl]carbonylamino]pentanedioic acid Openeye Name: (2S)-2-[[4-[3-(2,3-dihexadecoxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[[4-[[3-(2,3-dihexadecoxypropylthio)-1-oxopropyl]amino]phenyl]-oxomethyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[4-[3-(2,3-dihexadecoxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[4-[3-(2,3-dicetyloxypropylthio)propanoylamino]benzoyl]amino]glutaric acid Formula: C50H88N2O8S MolecularWeight: 877.30732

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOCC(CSCCC(=O)NC1=CC=C(C=C1)C(=O)NC(CCC(=O)O)C(=O)O)OCCCCCCCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCCCCCOCC(CSCCC(=O)NC1=CC=C(C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)OCCCCCCCCCCCCCCCC

InChI

InChI=1S/C50H88N2O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38-59-41-45(60-39-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-61-40-37-47(53)51-44-33-31-43(32-34-44)49(56)52-46(50(57)58)35-36-48(54)55/h31-34,45-46H,3-30,35-42H2,1-2H3,(H,51,53)(H,52,56)(H,54,55)(H,57,58)/t45?,46-/m0/s1