methyl (2R)-2-[[(2S)-1-[(2R)-3-hexadecanoylsulfanyl-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanoylamino]ethanoylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-propanoate

Systemtic Name: methyl (2R)-2-[[(2S)-1-[(2R)-3-hexadecanoylsulfanyl-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanoylamino]ethanoylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-propanoate Openeye Name: methyl (2R)-2-[[(2S)-1-[(2R)-2-[[2-[[2-(tert-butoxycarbonylamino)acetyl]amino]acetyl]amino]-3-hexadecanoylsulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-propanoate CAS Name: (2R)-2-[[[(2S)-1-[(2R)-2-[[2-[[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-(1-oxohexadecylthio)propyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]thio]propanoic acid methyl ester IUPAC Name: methyl (2R)-2-[[(2S)-1-[(2R)-3-hexadecanoylsulfanyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoate Traditional Name: (2R)-2-[[(2S)-1-[(2R)-2-[[2-[[2-(tert-butoxycarbonylamino)acetyl]amino]acetyl]amino]-3-(hexadecanoylthio)propanoyl]prolyl]amino]-3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]thio]propionic acid methyl ester Formula: C57H97N5O9S2 MolecularWeight: 1060.53818

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)SCC(C(=O)N1CCCC1C(=O)NC(CSCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)OC)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)SC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CSC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=O)OC)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C

InChI

InChI=1S/C57H97N5O9S2/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-35-52(65)73-42-47(60-51(64)40-58-50(63)39-59-56(69)71-57(7,8)9)54(67)62-37-27-34-49(62)53(66)61-48(55(68)70-10)41-72-38-36-46(6)33-26-32-45(5)31-25-30-44(4)29-24-28-43(2)3/h28,30,32,36,47-49H,11-27,29,31,33-35,37-42H2,1-10H3,(H,58,63)(H,59,69)(H,60,64)(H,61,66)/b44-30+,45-32+,46-36+/t47-,48-,49-/m0/s1