(2R)-6-azanyl-N-[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-bis(oxidanyl)butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R,3S,4R)-4-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5-tris(oxidanyl)oxan-2-yl]methylamino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

Systemtic Name: (2R)-6-azanyl-N-[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-bis(oxidanyl)butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R,3S,4R)-4-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5-tris(oxidanyl)oxan-2-yl]methylamino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Openeye Name: (2R)-6-amino-N-[(1S,2R)-2-hydroxy-1-[[(1R)-2-[[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]propyl]-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-phenyl-2-[[(2R)-2-[[(2S)-3-phenyl-2-[[(2R,3S,4R)-2,3,5-trihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methylamino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanamide CAS Name: (2R)-6-amino-N-[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2R)-3-mercapto-1-oxo-2-[[(2S)-1-oxo-3-phenyl-2-[[(2R,3S,4R)-2,3,5-trihydroxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]methylamino]propyl]amino]propyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]hexanamide IUPAC Name: (2R)-6-amino-N-[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-phenyl-2-[[(2R)-2-[[(2S)-3-phenyl-2-[[(2R,3S,4R)-2,3,5-trihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanamide Traditional Name: (2R)-6-amino-N-[(1S,2R)-2-hydroxy-1-[[(1R)-2-[[(1R,2R)-2-hydroxy-1-methylol-propyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]propyl]-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2R)-3-mercapto-2-[[(2S)-3-phenyl-2-[[(2R,3S,4R)-2,3,5-trihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methylamino]propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]hexanamide Formula: C61H88N10O20S2 MolecularWeight: 1345.53642

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(CO)NC(=O)C(CS)NC(=O)C(C(C)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)OC6C(C(C(C(O6)CO)O)O)O)O)O)O

Isomeric SMILES

C[C@H]([C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)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(CO5)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O

InChI

InChI=1S/C61H88N10O20S2/c1-31(74)42(25-72)68-58(86)44(29-93)70-59(87)47(32(2)75)71-53(81)38(19-11-12-20-62)65-56(84)41(23-35-24-63-37-18-10-9-17-36(35)37)67-55(83)40(22-34-15-7-4-8-16-34)66-57(85)43(28-92)69-54(82)39(21-33-13-5-3-6-14-33)64-30-61(88)52(80)51(45(76)27-89-61)91-60-50(79)49(78)48(77)46(26-73)90-60/h3-10,13-18,24,31-32,38-52,60,63-64,72-80,88,92-93H,11-12,19-23,25-30,62H2,1-2H3,(H,65,84)(H,66,85)(H,67,83)(H,68,86)(H,69,82)(H,70,87)(H,71,81)/t31-,32-,38-,39+,40-,41-,42-,43+,44+,45?,46-,47+,48-,49+,50-,51-,52+,60-,61-/m1/s1