(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopentyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]-N-[3-[(9,10-diketo-1-anthryl)amino]propyl]pyrrolidine-2-carboxamide; 2,2,2-trifluoroacetic acid Formula: C49H61F3N8O11 MolecularWeight: 995.05085

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NCCCNC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C)N.C(=O)(C(F)(F)F)O

Isomeric SMILES

CCC[C@@H](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)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C)N.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C47H60N8O9.C2HF3O2/c1-5-11-35(53-45(62)36(54-43(60)28(4)48)25-29-17-19-30(56)20-18-29)44(61)51-26-39(57)52-37(24-27(2)3)47(64)55-23-9-16-38(55)46(63)50-22-10-21-49-34-15-8-14-33-40(34)42(59)32-13-7-6-12-31(32)41(33)58;3-2(4,5)1(6)7/h6-8,12-15,17-20,27-28,35-38,49,56H,5,9-11,16,21-26,48H2,1-4H3,(H,50,63)(H,51,61)(H,52,57)(H,53,62)(H,54,60);(H,6,7)/t28-,35-,36-,37-,38-;/m0./s1