S-[2-[[4-[(2S)-3-[[2-[[2-[[(2S)-1-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxidanylidene-propyl]phenoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

Systemtic Name: S-[2-[[4-[(2S)-3-[[2-[[2-[[(2S)-1-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxidanylidene-propyl]phenoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate Openeye Name: S-[2-[[4-[(2S)-3-[[2-[[2-[[(1S)-1-benzyl-2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-(tert-butoxycarbonylamino)-3-oxo-propyl]phenoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate CAS Name: 2,2-dimethylpropanethioic acid S-[2-[[4-[(2S)-3-[[2-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-3-oxopropyl]phenoxy]-[2-[(2,2-dimethyl-1-oxopropyl)thio]ethoxy]phosphoryl]oxyethyl] ester IUPAC Name: S-[2-[[4-[(2S)-3-[[2-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate Traditional Name: 2,2-dimethylpropanethioic acid S-[2-[[4-[(2S)-3-[[2-[[2-[[(1S)-1-benzyl-2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-(tert-butoxycarbonylamino)-3-keto-propyl]phenoxy]-[2-(pivaloylthio)ethoxy]phosphoryl]oxyethyl] ester Formula: C47H71N6O13PS2 MolecularWeight: 1023.202801

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)OP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)NC(=O)OC(C)(C)C

Isomeric SMILES

CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)OP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)NC(=O)OC(C)(C)C

InChI

InChI=1S/C47H71N6O13PS2/c1-30(2)25-34(39(48)56)52-41(58)36(26-31-15-13-12-14-16-31)51-38(55)29-49-37(54)28-50-40(57)35(53-44(61)65-47(9,10)11)27-32-17-19-33(20-18-32)66-67(62,63-21-23-68-42(59)45(3,4)5)64-22-24-69-43(60)46(6,7)8/h12-20,30,34-36H,21-29H2,1-11H3,(H2,48,56)(H,49,54)(H,50,57)(H,51,55)(H,52,58)(H,53,61)/t34-,35-,36-/m0/s1