(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]propanoyl]amino]pentanoyl]amino]ethanoylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoic acid

Systemtic Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]propanoyl]amino]pentanoyl]amino]ethanoylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoic acid Openeye Name: (2S,3S)-2-[[(2S)-5-hydroxy-2-[[(2S)-5-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-hydroxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-5-oxo-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-pentanoic acid CAS Name: (2S,3S)-2-[[(2S)-5-hydroxy-2-[[(2S)-5-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-hydroxy-2-[[2-[[(2S,3S)-3-methyl-1-oxo-2-[[(2S)-1-oxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]-3-phenylpropyl]amino]pentyl]amino]-1-oxoethyl]amino]-1,5-dioxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-1,5-dioxopentyl]amino]-3-methylpentanoic acid IUPAC Name: (2S,3S)-2-[[(2S)-5-hydroxy-2-[[(2S)-5-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-hydroxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid Traditional Name: (2S,3S)-2-[[(2S)-5-hydroxy-2-[[(2S)-5-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-hydroxy-5-keto-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-prolyl]amino]propanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-5-keto-pentanoyl]amino]-5-keto-pentanoyl]amino]-3-methyl-valeric acid Formula: C53H78N12O18 MolecularWeight: 1171.25602

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3CCCN3

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3

InChI

InChI=1S/C53H78N12O18/c1-6-27(3)42(63-49(78)36(22-30-12-9-8-10-13-30)61-45(74)32-14-11-21-55-32)51(80)56-25-38(67)58-33(15-18-39(68)69)46(75)62-37(23-31-24-54-26-57-31)50(79)65-44(29(5)66)52(81)60-34(16-19-40(70)71)47(76)59-35(17-20-41(72)73)48(77)64-43(53(82)83)28(4)7-2/h8-10,12-13,24,26-29,32-37,42-44,55,66H,6-7,11,14-23,25H2,1-5H3,(H,54,57)(H,56,80)(H,58,67)(H,59,76)(H,60,81)(H,61,74)(H,62,75)(H,63,78)(H,64,77)(H,65,79)(H,68,69)(H,70,71)(H,72,73)(H,82,83)/t27-,28-,29+,32-,33-,34-,35-,36-,37-,42-,43-,44-/m0/s1