2-[(4-phenyldiazenylphenyl)methylsulfonyl]ethyl (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoate

Systemtic Name: 2-[(4-phenyldiazenylphenyl)methylsulfonyl]ethyl (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoate Openeye Name: 2-[(4-phenylazophenyl)methylsulfonyl]ethyl (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]propanoate CAS Name: (2R)-3-(acetamidomethylthio)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxobutyl]amino]-1-oxopropyl]amino]propanoic acid 2-[(4-phenyldiazenylphenyl)methylsulfonyl]ethyl ester IUPAC Name: 2-[(4-phenyldiazenylphenyl)methylsulfonyl]ethyl (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoate Traditional Name: (2R)-3-(acetamidomethylthio)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]propionic acid 2-(4-phenylazobenzyl)sulfonylethyl ester Formula: C42H55N7O12S2 MolecularWeight: 914.0558

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CO)C(=O)NC(CSCNC(=O)C)C(=O)OCCS(=O)(=O)CC1=CC=C(C=C1)N=NC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CSCNC(=O)C)C(=O)OCCS(=O)(=O)CC1=CC=C(C=C1)N=NC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O

InChI

InChI=1S/C42H55N7O12S2/c1-27(51)36(47-37(53)33(22-29-12-8-6-9-13-29)46-41(57)61-42(3,4)5)39(55)44-34(23-50)38(54)45-35(24-62-26-43-28(2)52)40(56)60-20-21-63(58,59)25-30-16-18-32(19-17-30)49-48-31-14-10-7-11-15-31/h6-19,27,33-36,50-51H,20-26H2,1-5H3,(H,43,52)(H,44,55)(H,45,54)(H,46,57)(H,47,53)/t27-,33+,34+,35+,36+/m1/s1