(phenylmethyl) (2S)-4-methyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[2-[[4-methyl-2-[[(1S,2S)-2-methyl-1-[2-(phenylmethoxycarbonylamino)ethanoylamino]butyl]carbamoyl]pentanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenylmethoxy-butanoyl]amino]pentanoate

Systemtic Name: (phenylmethyl) (2S)-4-methyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[2-[[4-methyl-2-[[(1S,2S)-2-methyl-1-[2-(phenylmethoxycarbonylamino)ethanoylamino]butyl]carbamoyl]pentanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenylmethoxy-butanoyl]amino]pentanoate Openeye Name: benzyl (2S)-2-[[(2S,3R)-3-benzyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(1S,2S)-1-[[2-(benzyloxycarbonylamino)acetyl]amino]-2-methyl-butyl]carbamoyl]-4-methyl-pentanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]butanoyl]amino]-4-methyl-pentanoate CAS Name: (2S)-4-methyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[[4-methyl-2-[[[(1S,2S)-2-methyl-1-[[1-oxo-2-(phenylmethoxycarbonylamino)ethyl]amino]butyl]amino]-oxomethyl]-1-oxopentyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylmethoxybutyl]amino]pentanoic acid (phenylmethyl) ester IUPAC Name: benzyl (2S)-4-methyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[[4-methyl-2-[[(1S,2S)-2-methyl-1-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butyl]carbamoyl]pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]pentanoate Traditional Name: (2S)-2-[[(2S,3R)-3-benzoxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(1S,2S)-1-[[2-(benzyloxycarbonylamino)acetyl]amino]-2-methyl-butyl]carbamoyl]-4-methyl-pentanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]butanoyl]amino]-4-methyl-valeric acid benzyl ester Formula: C71H93N9O13 MolecularWeight: 1280.55062

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(NC(=O)CNC(=O)OCC1=CC=CC=C1)NC(=O)C(CC(C)C)C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)C)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(C(C)OCC4=CC=CC=C4)C(=O)NC(CC(C)C)C(=O)OCC5=CC=CC=C5

Isomeric SMILES

CC[C@H](C)[C@H](NC(=O)CNC(=O)OCC1=CC=CC=C1)NC(=O)C(CC(C)C)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]([C@@H](C)OCC4=CC=CC=C4)C(=O)N[C@@H](CC(C)C)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C71H93N9O13/c1-10-48(8)63(77-60(82)41-73-71(90)93-44-54-34-24-15-25-35-54)80-65(84)55(36-45(2)3)64(83)72-40-59(81)74-56(38-50-26-16-11-17-27-50)66(85)78-61(47(6)7)68(87)75-57(39-51-28-18-12-19-29-51)67(86)79-62(49(9)91-42-52-30-20-13-21-31-52)69(88)76-58(37-46(4)5)70(89)92-43-53-32-22-14-23-33-53/h11-35,45-49,55-58,61-63H,10,36-44H2,1-9H3,(H,72,83)(H,73,90)(H,74,81)(H,75,87)(H,76,88)(H,77,82)(H,78,85)(H,79,86)(H,80,84)/t48-,49+,55?,56-,57-,58-,61-,62-,63+/m0/s1