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

Systemtic Name: (2S)-2-[[(2S,3S)-2-[[(2S)-1-[2-[[(2S)-4-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]propanoic acid Openeye Name: (2S)-2-[[(2S,3S)-2-[[(2S)-1-[2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-4-oxo-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]propanoic acid CAS Name: (2S)-2-[[(2S,3S)-2-[[[(2S)-1-[2-[[(2S)-4-amino-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,4-dioxobutyl]amino]-1-oxoethyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxopentyl]amino]propanoic acid IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-1-[2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]propanoic acid Traditional Name: (2S)-2-[[(2S,3S)-2-[[(2S)-1-[2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-4-keto-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-4-keto-butanoyl]amino]acetyl]prolyl]amino]-3-methyl-pentanoyl]amino]propionic acid Formula: C60H88N14O18 MolecularWeight: 1293.42372

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C)C(=O)O)NC(=O)C1CCCN1C(=O)CNC(=O)C(CC(=O)N)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)N

InChI

InChI=1S/C60H88N14O18/c1-7-31(4)49(58(89)65-32(5)60(91)92)72-56(87)43-15-11-21-73(43)47(80)28-64-50(81)40(26-45(61)78)69-55(86)44-16-12-22-74(44)59(90)42(29-75)71-53(84)38(24-34-13-9-8-10-14-34)67-51(82)37(23-30(2)3)66-52(83)39(25-35-17-19-36(77)20-18-35)68-54(85)41(27-46(62)79)70-57(88)48(63)33(6)76/h8-10,13-14,17-20,30-33,37-44,48-49,75-77H,7,11-12,15-16,21-29,63H2,1-6H3,(H2,61,78)(H2,62,79)(H,64,81)(H,65,89)(H,66,83)(H,67,82)(H,68,85)(H,69,86)(H,70,88)(H,71,84)(H,72,87)(H,91,92)/t31-,32-,33+,37-,38-,39-,40-,41-,42-,43-,44-,48-,49-/m0/s1