(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]

Systemtic Name: (2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl] Openeye Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxopropyl]amino]-4-hydroxy-1,4-di IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]prolyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]prolyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]hexanoic acid Formula: C75H124N18O21 MolecularWeight: 1613.89506

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C(C)CC)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)N

InChI

InChI=1S/C75H124N18O21/c1-12-40(7)59(71(109)83-47(20-14-16-30-76)65(103)81-43(10)63(101)85-52(36-57(98)99)67(105)84-49(75(113)114)21-15-17-31-77)90-68(106)50(34-38(3)4)86-69(107)54-23-19-33-93(54)74(112)60(41(8)13-2)88-56(97)37-80-64(102)51(35-45-24-26-46(95)27-25-45)87-70(108)53-22-18-32-92(53)73(111)58(39(5)6)89-72(110)61(44(11)94)91-66(104)48(28-29-55(79)96)82-62(100)42(9)78/h24-27,38-44,47-54,58-61,94-95H,12-23,28-37,76-78H2,1-11H3,(H2,79,96)(H,80,102)(H,81,103)(H,82,100)(H,83,109)(H,84,105)(H,85,101)(H,86,107)(H,87,108)(H,88,97)(H,89,110)(H,90,106)(H,91,104)(H,98,99)(H,113,114)/t40-,41-,42-,43-,44+,47-,48-,49-,50-,51-,52-,53-,54-,58-,59-,60-,61-/m0/s1