tert-butyl (2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-[bis(phenylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]ethanoylamino]ethanoylamino]-3-[4-(2-bromanylethanoylamino)phenyl]propanoyl]amino]-4-methyl-pentanoate

Systemtic Name: tert-butyl (2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-[bis(phenylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]ethanoylamino]ethanoylamino]-3-[4-(2-bromanylethanoylamino)phenyl]propanoyl]amino]-4-methyl-pentanoate Openeye Name: tert-butyl (2S)-2-[[(2S)-3-[4-[(2-bromoacetyl)amino]phenyl]-2-[[2-[[2-[[(2S)-3-(4-tert-butoxyphenyl)-2-(dibenzylamino)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methyl-pentanoate CAS Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[bis(phenylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-[4-[(2-bromo-1-oxoethyl)amino]phenyl]-1-oxopropyl]amino]-4-methylpentanoic acid tert-butyl ester IUPAC Name: tert-butyl (2S)-2-[[(2S)-3-[4-[(2-bromoacetyl)amino]phenyl]-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoate Traditional Name: (2S)-2-[[(2S)-3-[4-[(2-bromoacetyl)amino]phenyl]-2-[[2-[[2-[[(2S)-3-(4-tert-butoxyphenyl)-2-(dibenzylamino)propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methyl-valeric acid tert-butyl ester Formula: C52H67BrN6O8 MolecularWeight: 984.02778

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)OC(C)(C)C)NC(=O)C(CC1=CC=C(C=C1)NC(=O)CBr)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)OC(C)(C)C)N(CC3=CC=CC=C3)CC4=CC=CC=C4

Isomeric SMILES

CC(C)C[C@@H](C(=O)OC(C)(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)NC(=O)CBr)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)OC(C)(C)C)N(CC3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C52H67BrN6O8/c1-35(2)27-43(50(65)67-52(6,7)8)58-48(63)42(28-36-19-23-40(24-20-36)56-45(60)30-53)57-47(62)32-54-46(61)31-55-49(64)44(29-37-21-25-41(26-22-37)66-51(3,4)5)59(33-38-15-11-9-12-16-38)34-39-17-13-10-14-18-39/h9-26,35,42-44H,27-34H2,1-8H3,(H,54,61)(H,55,64)(H,56,60)(H,57,62)(H,58,63)/t42-,43-,44-/m0/s1