(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2R)-2-[[(2R)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrakis(oxidanyl)oxan-2-yl]methylamino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoic acid

Systemtic Name: (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2R)-2-[[(2R)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrakis(oxidanyl)oxan-2-yl]methylamino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoic acid Openeye Name: (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2R)-2-[[(2R)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylamino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoic acid CAS Name: (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-mercapto-1-oxo-2-[[(2R)-1-oxo-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-2-oxanyl]methylamino]propyl]amino]propyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxybutanoic acid IUPAC Name: (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2R)-2-[[(2R)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid Traditional Name: (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-mercapto-2-[[(2R)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylamino]propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-butyric acid Formula: C55H76N10O16S2 MolecularWeight: 1197.37934

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)NCC5(C(C(C(CO5)O)O)O)O)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CS)NC(=O)[C@@H](CC4=CC=CC=C4)NC[C@@]5([C@H]([C@@H]([C@@H](CO5)O)O)O)O)O

InChI

InChI=1S/C55H76N10O16S2/c1-29(66)43(53(77)63-41(27-83)52(76)65-44(30(2)67)54(78)79)64-47(71)36(19-11-12-20-56)59-50(74)39(23-33-24-57-35-18-10-9-17-34(33)35)61-49(73)38(22-32-15-7-4-8-16-32)60-51(75)40(26-82)62-48(72)37(21-31-13-5-3-6-14-31)58-28-55(80)46(70)45(69)42(68)25-81-55/h3-10,13-18,24,29-30,36-46,57-58,66-70,80,82-83H,11-12,19-23,25-28,56H2,1-2H3,(H,59,74)(H,60,75)(H,61,73)(H,62,72)(H,63,77)(H,64,71)(H,65,76)(H,78,79)/t29-,30-,36+,37-,38+,39-,40+,41+,42-,43+,44+,45-,46+,55-/m1/s1