(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxidanylidene-4-[(2S)-2-[[3-phenyl-1-(phenylmethyl)sulfonyl-propyl]amino]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxidanylidene-1-[(2S)-2-[[phenethyl-(phenylmethyl)sulfonyl-amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide

Systemtic Name: (2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxidanylidene-4-[(2S)-2-[[3-phenyl-1-(phenylmethyl)sulfonyl-propyl]amino]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxidanylidene-1-[(2S)-2-[[phenethyl-(phenylmethyl)sulfonyl-amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide Openeye Name: (2S)-N-[(1S,2R)-1-[(2S)-2-[[benzylsulfonyl(phenethyl)amino]methyl]pyrrolidine-1-carbonyl]-2-[6-[(1R,2S)-3-[(2S)-2-[(1-benzylsulfonyl-3-phenyl-propyl)amino]pyrrolidin-1-yl]-1-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-propoxy]hexa-2,4-diynoxy]propyl]-2-(methylamino)propanamide CAS Name: (2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-4-oxo-4-[(2S)-2-[[3-phenyl-1-(phenylmethyl)sulfonylpropyl]amino]-1-pyrrolidinyl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[phenethyl-(phenylmethyl)sulfonylamino]methyl]-1-pyrrolidinyl]butan-2-yl]propanamide IUPAC Name: (2S)-N-[(2S,3R)-1-[(2S)-2-[[benzylsulfonyl(phenethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(2R,3S)-4-[(2S)-2-[(1-benzylsulfonyl-3-phenylpropyl)amino]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide Traditional Name: (2S)-N-[(1S,2R)-1-[(2S)-2-[[benzylsulfonyl(phenethyl)amino]methyl]pyrrolidine-1-carbonyl]-2-[6-[(1R,2S)-3-[(2S)-2-[(1-benzylsulfonyl-3-phenyl-propyl)amino]pyrrolidino]-3-keto-1-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propoxy]hexa-2,4-diynoxy]propyl]-2-(methylamino)propionamide Formula: C62H82N8O10S2 MolecularWeight: 1163.49208

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)N1CCCC1CN(CCC2=CC=CC=C2)S(=O)(=O)CC3=CC=CC=C3)NC(=O)C(C)NC)OCC#CC#CCOC(C)C(C(=O)N4CCCC4NC(CCC5=CC=CC=C5)S(=O)(=O)CC6=CC=CC=C6)NC(=O)C(C)NC

Isomeric SMILES

C[C@H]([C@@H](C(=O)N1CCC[C@H]1CN(CCC2=CC=CC=C2)S(=O)(=O)CC3=CC=CC=C3)NC(=O)[C@H](C)NC)OCC#CC#CCO[C@H](C)[C@@H](C(=O)N4CCC[C@H]4NC(CCC5=CC=CC=C5)S(=O)(=O)CC6=CC=CC=C6)NC(=O)[C@H](C)NC

InChI

InChI=1S/C62H82N8O10S2/c1-46(63-5)59(71)66-57(61(73)69-38-23-33-54(69)43-68(40-37-51-27-15-10-16-28-51)82(77,78)45-53-31-19-12-20-32-53)48(3)79-41-21-7-8-22-42-80-49(4)58(67-60(72)47(2)64-6)62(74)70-39-24-34-55(70)65-56(36-35-50-25-13-9-14-26-50)81(75,76)44-52-29-17-11-18-30-52/h9-20,25-32,46-49,54-58,63-65H,23-24,33-45H2,1-6H3,(H,66,71)(H,67,72)/t46-,47-,48+,49+,54-,55-,56?,57-,58-/m0/s1