methyl (2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(triphenylmethyl)sulfanyl-propyl]amino]pentyl]amino]pentanoyl]amino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl (2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(triphenylmethyl)sulfanyl-propyl]amino]pentyl]amino]pentanoyl]amino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-(tert-butoxycarbonylamino)-3-tritylsulfanyl-propyl]amino]-3-methyl-pentyl]-methyl-amino]-3-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-3-[(triphenylmethyl)thio]propyl]amino]pentyl]amino]-1-oxopentyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-(tert-butoxycarbonylamino)-3-(tritylthio)propyl]amino]-3-methyl-pentyl]-methyl-amino]-3-methyl-pentanoyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C46H68N4O5S2 MolecularWeight: 821.18592

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(CN(C)C(C(C)CC)C(=O)NC(CCSC)C(=O)OC)NCC(CSC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)OC(C)(C)C

Isomeric SMILES

CC[C@H](C)[C@@H](CN(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)OC)NC[C@H](CSC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)OC(C)(C)C

InChI

InChI=1S/C46H68N4O5S2/c1-11-33(3)40(31-50(8)41(34(4)12-2)42(51)49-39(28-29-56-10)43(52)54-9)47-30-38(48-44(53)55-45(5,6)7)32-57-46(35-22-16-13-17-23-35,36-24-18-14-19-25-36)37-26-20-15-21-27-37/h13-27,33-34,38-41,47H,11-12,28-32H2,1-10H3,(H,48,53)(H,49,51)/t33-,34-,38+,39-,40+,41-/m0/s1