(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2S)-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]-3-phenyl-propanoyl]amino]pentanoyl]pyrrolidin-2-yl]carbonylamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (2S)-5-azanyl-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2S)-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]-3-phenyl-propanoyl]amino]pentanoyl]pyrrolidin-2-yl]carbonylamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-hydroxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-5-hydroxy-2-[[(2S)-2-[(4-hydroxy-4-oxo-butanoyl)amino]-3-phenyl-propanoyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoic acid CAS Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-hydroxy-2-[[[(2S)-1-[(2S,3S)-2-[[[(2S)-1-[(2S)-5-hydroxy-2-[[(2S)-2-[(4-hydroxy-1,4-dioxobutyl)amino]-1-oxo-3-phenylpropyl]amino]-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,5-dioxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-5-oxopentanoic acid IUPAC Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-hydroxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-5-hydroxy-2-[[(2S)-2-[(4-hydroxy-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid Traditional Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-hydroxy-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-5-hydroxy-2-[[(2S)-2-[(4-hydroxy-4-keto-butanoyl)amino]-3-phenyl-propanoyl]amino]-5-keto-pentanoyl]prolyl]amino]-3-methyl-pentanoyl]prolyl]amino]-5-keto-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-keto-valeric acid Formula: C68H91N11O21 MolecularWeight: 1398.51124

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C4CCCN4C(=O)C(CCC(=O)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CCC(=O)O

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)CCC(=O)O

InChI

InChI=1S/C68H91N11O21/c1-5-38(4)58(77-65(96)52-14-9-31-78(52)66(97)45(25-29-56(86)87)72-61(92)48(34-39-11-7-6-8-12-39)70-54(83)27-30-57(88)89)67(98)79-32-10-13-51(79)64(95)71-44(24-28-55(84)85)59(90)75-49(35-40-15-19-42(80)20-16-40)63(94)76-50(36-41-17-21-43(81)22-18-41)62(93)74-47(33-37(2)3)60(91)73-46(68(99)100)23-26-53(69)82/h6-8,11-12,15-22,37-38,44-52,58,80-81H,5,9-10,13-14,23-36H2,1-4H3,(H2,69,82)(H,70,83)(H,71,95)(H,72,92)(H,73,91)(H,74,93)(H,75,90)(H,76,94)(H,77,96)(H,84,85)(H,86,87)(H,88,89)(H,99,100)/t38-,44-,45-,46-,47-,48-,49-,50-,51-,52-,58-/m0/s1