(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]propanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]propanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3,5-dichloro-4-hydroxy-phenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,5-dichloro-4-hydroxy-phenyl)propanoic acid; 2,2,2-trifluoroacetic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid; 2,2,2-trifluoroacetic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid; 2,2,2-trifluoroacetic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3,5-dichloro-4-hydroxy-phenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,5-dichloro-4-hydroxy-phenyl)propionic acid; 2,2,2-trifluoroacetic acid Formula: C49H45Cl4F3N6O12 MolecularWeight: 1108.72181

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC3=CC(=C(C(=C3)Cl)O)Cl)C(=O)O)NC(=O)C(CC4=CC(=C(C(=C4)Cl)O)Cl)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CC6=CC=C(C=C6)O)N.C(=O)(C(F)(F)F)O

Isomeric SMILES

C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC3=CC(=C(C(=C3)Cl)O)Cl)C(=O)O)NC(=O)[C@H](CC4=CC(=C(C(=C4)Cl)O)Cl)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC6=CC=C(C=C6)O)N.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C47H44Cl4N6O10.C2HF3O2/c48-31-13-25(14-32(49)41(31)60)19-38(55-44(63)37(18-24-7-11-29(59)12-8-24)54-43(62)35(52)17-23-5-9-28(58)10-6-23)45(64)56-39(21-27-22-53-36-4-2-1-3-30(27)36)46(65)57-40(47(66)67)20-26-15-33(50)42(61)34(51)16-26;3-2(4,5)1(6)7/h1-16,22,35,37-40,53,58-61H,17-21,52H2,(H,54,62)(H,55,63)(H,56,64)(H,57,65)(H,66,67);(H,6,7)/t35-,37-,38-,39-,40-;/m0./s1