(2S)-1-[(2S)-2-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)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]-3-(4-hydroxyphenyl)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]-3-(4-hydroxyphenyl)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]-3-(4-hydroxyphenyl)-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]-3-(4-hydroxyphenyl)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]-3-(4-hydroxyphenyl)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: C51H64F3N9O12S MolecularWeight: 1084.16717

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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(CC5=CC=C(C=C5)O)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](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CSC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)NCCCNC3=CC=CC4=C3C(=O)C5=CC=CC=C5C4=O)N.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C49H63N9O10S.C2HF3O2/c1-27(2)23-37(49(68)58-22-9-15-39(58)48(67)52-21-10-20-51-35-14-8-13-34-41(35)43(62)33-12-7-6-11-32(33)42(34)61)55-40(60)25-53-46(65)38(26-69-5)57-47(66)36(24-30-16-18-31(59)19-17-30)56-45(64)29(4)54-44(63)28(3)50;3-2(4,5)1(6)7/h6-8,11-14,16-19,27-29,36-39,51,59H,9-10,15,20-26,50H2,1-5H3,(H,52,67)(H,53,65)(H,54,63)(H,55,60)(H,56,64)(H,57,66);(H,6,7)/t28-,29-,36-,37-,38-,39-;/m0./s1