(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-(hexadecanoylamino)hexanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoic acid

Systemtic Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-(hexadecanoylamino)hexanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoic acid Openeye Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoic acid CAS Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-1-oxo-2-(1-oxohexadecylamino)hexyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methylbutanoic acid IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid Traditional Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-palmitamido-hexanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]prolyl]amino]-4-(methylthio)butanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butyric acid Formula: C70H126N14O18S MolecularWeight: 1483.89744

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)O

InChI

InChI=1S/C70H126N14O18S/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-31-54(89)74-46(29-26-27-33-71)60(91)78-51(39-86)65(96)79-50(38-85)64(95)77-49(37-53(72)88)62(93)76-48(36-40(2)3)63(94)81-56(42(6)7)69(100)84-34-28-30-52(84)66(97)75-47(32-35-103-12)61(92)80-55(41(4)5)67(98)73-44(10)59(90)83-58(45(11)87)68(99)82-57(43(8)9)70(101)102/h40-52,55-58,85-87H,13-39,71H2,1-12H3,(H2,72,88)(H,73,98)(H,74,89)(H,75,97)(H,76,93)(H,77,95)(H,78,91)(H,79,96)(H,80,92)(H,81,94)(H,82,99)(H,83,90)(H,101,102)/t44-,45+,46-,47-,48-,49-,50-,51-,52-,55-,56-,57-,58-/m0/s1