(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(3S,6S,9S,12S,18S,21S)-21-[2-[[(2S)-2-[[(2S,3S)-2-[6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]-12-(4-azanylbutyl)-6-[(2S)-butan-2-yl]-18-(hydroxymethyl)-9-(2-methylpropyl)-5,8,11,14,17,20,23-heptakis(oxidanylidene)-1,4,7,10,13,16,19-heptazacyclotricos-3-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]propanoic

Systemtic Name: (2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(3S,6S,9S,12S,18S,21S)-21-[2-[[(2S)-2-[[(2S,3S)-2-[6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]-12-(4-azanylbutyl)-6-[(2S)-butan-2-yl]-18-(hydroxymethyl)-9-(2-methylpropyl)-5,8,11,14,17,20,23-heptakis(oxidanylidene)-1,4,7,10,13,16,19-heptazacyclotricos-3-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]propanoic Openeye Name: (2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(3S,6S,9S,12S,18S,21S)-21-[[2-[[(2S)-2-[[(2S,3S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-12-(4-aminobutyl)-18-(hydroxymethyl)-9-isobutyl-6-[(1S)-1-methylpropyl]-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricosane-3-carbonyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]propanoic acid CAS Name: (2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[[(3S,6S,9S,12S,18S,21S)-21-[[2-[[(2S)-2-[[(2S,3S)-2-[[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-12-(4-aminobutyl)-6-[(2S)-butan-2-yl]-18-(hydroxymethyl)-9-(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-3-yl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]propanoic IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(3S,6S,9S,12S,18S,21S)-21-[[2-[[(2S)-2-[[(2S,3S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-12-(4-aminobutyl)-6-[(2S)-butan-2-yl]-18-(hydroxymethyl)-9-(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricosane-3-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid Traditional Name: (2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(3S,6S,9S,12S,18S,21S)-21-[[2-[[(2S)-2-[[(2S,3S)-2-[6-[5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-12-(4-aminobutyl)-9-isobutyl-5,8,11,14,17,20,23-heptaketo-18-methylol-6-[(1S)-1-methylpropyl]-1,4,7,10,13,16,19-heptazacyclotricosane-3-carbonyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]propionic acid Formula: C76H121N19O21S MolecularWeight: 1668.95364

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(CNC(=O)CC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CCCCN)CO)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(C(C)CC)NC(=O)CCCCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)O

Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@@H](CNC(=O)C[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CCCCN)CO)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CCCCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)O

InChI

InChI=1S/C76H121N19O21S/c1-10-39(5)60(91-56(100)26-13-12-20-28-78-55(99)25-17-16-24-54-64-53(37-117-54)90-76(116)95-64)71(110)87-49(30-44-32-79-46-22-15-14-21-45(44)46)65(104)81-35-59(103)85-50-31-57(101)80-33-51(70(109)93-63(43(9)98)74(113)94-62(42(8)97)73(112)83-41(7)75(114)115)88-72(111)61(40(6)11-2)92-69(108)48(29-38(3)4)86-67(106)47(23-18-19-27-77)84-58(102)34-82-66(105)52(36-96)89-68(50)107/h14-15,21-22,32,38-43,47-54,60-64,79,96-98H,10-13,16-20,23-31,33-37,77H2,1-9H3,(H,78,99)(H,80,101)(H,81,104)(H,82,105)(H,83,112)(H,84,102)(H,85,103)(H,86,106)(H,87,110)(H,88,111)(H,89,107)(H,91,100)(H,92,108)(H,93,109)(H,94,113)(H,114,115)(H2,90,95,116)/t39-,40-,41-,42+,43+,47-,48-,49-,50-,51-,52-,53-,54-,60-,61-,62-,63-,64-/m0/s1