(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-methyl-butanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-methyl-butanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-4-[[(1S)-1-benzyl-2-[[(1S)-2-[[(1S)-1-(carboxymethylcarbamoyl)-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]prolyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-4-[[(1S)-1-benzyl-2-[[(1S)-2-[[(1S)-1-(carboxymethylcarbamoyl)-3-methyl-butyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-ethyl]amino]-4-keto-butyric acid Formula: C63H101N13O18 MolecularWeight: 1328.55234

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NCC(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(C(C)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)N)O

InChI

InChI=1S/C63H101N13O18/c1-31(2)24-39(53(84)65-29-48(81)82)67-57(88)44(30-77)72-55(86)41(27-38-18-14-13-15-19-38)68-56(87)42(28-47(79)80)70-60(91)50(34(7)8)73-52(83)36(11)66-58(89)45-20-16-22-75(45)62(93)43(26-33(5)6)71-54(85)40(25-32(3)4)69-61(92)51(35(9)10)74-59(90)46-21-17-23-76(46)63(94)49(64)37(12)78/h13-15,18-19,31-37,39-46,49-51,77-78H,16-17,20-30,64H2,1-12H3,(H,65,84)(H,66,89)(H,67,88)(H,68,87)(H,69,92)(H,70,91)(H,71,85)(H,72,86)(H,73,83)(H,74,90)(H,79,80)(H,81,82)/t36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,49-,50-,51-/m0/s1