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

Systemtic Name:	(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-butanoic acid; (4S)-4-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-3-methyl-1-[[(2S,3R)-1-[[(2S)-
Openeye Name:	(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoic acid; (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(1S)-1-[[(1S,2R)-1-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl
CAS Name:	(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1,5-dioxopentyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-methylbutanoic acid; (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-5-[(2S)-2-[[[2-[(2S)-2-[[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-hydr
IUPAC Name:	(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid; (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl
Traditional Name:	(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-5-keto-pentanoyl]amino]-3-methyl-butanoyl]prolyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butyric acid; (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(1S)-1-[[(1S,2R)-1-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl]-2-hydroxy-propyl
Formula:	C₉₃H₁₄₅N₁₉O₂₈S
MolecularWeight:	2009.3219

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)O)N.CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NCC(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)O)N.C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)O

InChI

InChI=1S/C47H74N10O14S.C46H71N9O14/c1-8-26(6)36(49)45(68)51-29(18-20-72-7)39(62)52-31(22-35(60)61)42(65)50-28(16-17-34(48)59)40(63)55-37(24(2)3)46(69)57-19-12-15-33(57)44(67)53-30(21-27-13-10-9-11-14-27)41(64)54-32(23-58)43(66)56-38(25(4)5)47(70)71;1-23(2)20-31(50-39(61)29(47)21-27-12-14-28(57)15-13-27)40(62)49-30(16-17-35(59)60)45(67)55-19-9-10-32(55)41(63)48-22-34(58)54-18-8-11-33(54)42(64)51-36(24(3)4)43(65)53-38(26(7)56)44(66)52-37(25(5)6)46(68)69/h9-11,13-14,24-26,28-33,36-38,58H,8,12,15-23,49H2,1-7H3,(H2,48,59)(H,50,65)(H,51,68)(H,52,62)(H,53,67)(H,54,64)(H,55,63)(H,56,66)(H,60,61)(H,70,71);12-15,23-26,29-33,36-38,56-57H,8-11,16-22,47H2,1-7H3,(H,48,63)(H,49,62)(H,50,61)(H,51,64)(H,52,66)(H,53,65)(H,59,60)(H,68,69)/t26-,28-,29-,30-,31-,32-,33-,36-,37-,38-;26-,29+,30+,31+,32+,33+,36+,37+,38+/m01/s1

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