(2S)-1-[(2S)-2-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylsulfanyl-propanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]-N-[3-[[9,10-bis(oxidanylidene)anthracen-1-yl]amino]propyl]pyrrolidine-2-carboxamide; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: (2S)-1-[(2S)-2-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylsulfanyl-propanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]-N-[3-[[9,10-bis(oxidanylidene)anthracen-1-yl]amino]propyl]pyrrolidine-2-carboxamide; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylsulfanyl-propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]-N-[3-[(9,10-dioxo-1-anthryl)amino]propyl]pyrrolidine-2-carboxamide; 2,2,2-trifluoroacetic acid CAS Name: (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-3-(methylthio)-1-oxopropyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]-N-[3-[(9,10-dioxo-1-anthracenyl)amino]propyl]-2-pyrrolidinecarboxamide; 2,2,2-trifluoroacetic acid IUPAC Name: (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide; 2,2,2-trifluoroacetic acid Traditional Name: (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(methylthio)propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]-N-[3-[(9,10-diketo-1-anthryl)amino]propyl]pyrrolidine-2-carboxamide; 2,2,2-trifluoroacetic acid Formula: C45H60F3N9O11S MolecularWeight: 992.07181

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N1CCCC1C(=O)NCCCNC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O)NC(=O)CNC(=O)C(CSC)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)N.C(=O)(C(F)(F)F)O

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CSC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCCCNC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O)N.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C43H59N9O9S.C2HF3O2/c1-23(2)20-31(50-34(53)21-47-41(59)32(22-62-6)51-40(58)26(5)49-39(57)25(4)48-38(56)24(3)44)43(61)52-19-10-16-33(52)42(60)46-18-11-17-45-30-15-9-14-29-35(30)37(55)28-13-8-7-12-27(28)36(29)54;3-2(4,5)1(6)7/h7-9,12-15,23-26,31-33,45H,10-11,16-22,44H2,1-6H3,(H,46,60)(H,47,59)(H,48,56)(H,49,57)(H,50,53)(H,51,58);(H,6,7)/t24-,25-,26-,31-,32-,33-;/m0./s1