(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxi

Systemtic Name: (4S)-4-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxi Openeye Name: (4S)-4-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]amino]-5-oxo CAS Name: (4S)-4-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-5-[[(2S,3R)-1,3-dihydroxy IUPAC Name: (4S)-4-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-5-oxopenta Traditional Name: (4S)-4-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-(methylthio)butanoyl]prolyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-mercapto-propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-5-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]amino]-5-keto-valeric acid Formula: C72H107N15O24S2 MolecularWeight: 1630.83608

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CO)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C3CCCN3C(=O)C(CCSC)NC(=O)C(C)NC(=O)C(CC4=CC=C(C=C4)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC4=CC=C(C=C4)O)N

InChI

InChI=1S/C72H107N15O24S2/c1-9-35(4)56(84-66(104)51(32-89)81-63(101)48(27-34(2)3)80-68(106)53-15-12-25-87(53)71(109)47(24-26-113-8)78-59(97)36(5)75-60(98)43(73)28-39-16-18-41(92)19-17-39)69(107)82-50(31-88)65(103)79-49(29-40-30-74-44-14-11-10-13-42(40)44)64(102)85-57(37(6)90)70(108)83-52(33-112)67(105)77-45(20-22-54(93)94)61(99)76-46(21-23-55(95)96)62(100)86-58(38(7)91)72(110)111/h10-11,13-14,16-19,30,34-38,43,45-53,56-58,74,88-92,112H,9,12,15,20-29,31-33,73H2,1-8H3,(H,75,98)(H,76,99)(H,77,105)(H,78,97)(H,79,103)(H,80,106)(H,81,101)(H,82,107)(H,83,108)(H,84,104)(H,85,102)(H,86,100)(H,93,94)(H,95,96)(H,110,111)/t35-,36-,37+,38+,43-,45-,46-,47-,48-,49-,50-,51-,52-,53-,56-,57-,58-/m0/s1