(2S)-2-[[4-[[(2R)-2-azanyl-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-propanoyl]amino]phenyl]carbonylamino]pentanedioic acid

Systemtic Name: (2S)-2-[[4-[[(2R)-2-azanyl-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-propanoyl]amino]phenyl]carbonylamino]pentanedioic acid Openeye Name: (2S)-2-[[4-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-propanoyl]amino]benzoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[[4-[[(2R)-2-amino-3-[[(2R)-2,3-bis(1-oxohexadecoxy)propyl]thio]-1-oxopropyl]amino]phenyl]-oxomethyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[4-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]benzoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[4-[[(2R)-2-amino-3-[[(2R)-2,3-di(hexadecanoyloxy)propyl]thio]propanoyl]amino]benzoyl]amino]glutaric acid Formula: C50H85N3O10S MolecularWeight: 920.289

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)OCC(CSCC(C(=O)NC1=CC=C(C=C1)C(=O)NC(CCC(=O)O)C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](C(=O)NC1=CC=C(C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C50H85N3O10S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-46(56)62-37-42(63-47(57)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-64-39-43(51)49(59)52-41-33-31-40(32-34-41)48(58)53-44(50(60)61)35-36-45(54)55/h31-34,42-44H,3-30,35-39,51H2,1-2H3,(H,52,59)(H,53,58)(H,54,55)(H,60,61)/t42-,43+,44+/m1/s1