(4R,7S,10S,13R,16S,19R)-10-(4-azanylbutyl)-N-[(2R,3R)-1,3-bis(oxidanyl)butan-2-yl]-19-[[(2R)-2-[(5-bromanylpyridin-3-yl)carbonylamino]-3-phenyl-propanoyl]amino]-13-(1H-indol-3-ylmethyl)-7-[(1R)-1-oxidanylethyl]-6,9,12,15,18-pentakis(oxidanylidene)-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Systemtic Name: (4R,7S,10S,13R,16S,19R)-10-(4-azanylbutyl)-N-[(2R,3R)-1,3-bis(oxidanyl)butan-2-yl]-19-[[(2R)-2-[(5-bromanylpyridin-3-yl)carbonylamino]-3-phenyl-propanoyl]amino]-13-(1H-indol-3-ylmethyl)-7-[(1R)-1-oxidanylethyl]-6,9,12,15,18-pentakis(oxidanylidene)-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide Openeye Name: (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-19-[[(2R)-2-[(5-bromanylpyridine-3-carbonyl)amino]-3-phenyl-propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide CAS Name: (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[(5-bromanyl-3-pyridinyl)-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide IUPAC Name: (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-19-[[(2R)-2-[(5-bromanylpyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide Traditional Name: (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-19-[[(2R)-2-[(5-bromanylnicotinoyl)amino]-3-phenyl-propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-N-[(1R,2R)-2-hydroxy-1-methylol-propyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide Formula: C55H68BrN11O11S2 MolecularWeight: 1199.250062

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C6=CC(=CN=C6)Br)C(=O)NC(CO)C(C)O)O

Isomeric SMILES

C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)C6=CC(=CN=C6)[76Br])C(=O)N[C@H](CO)[C@@H](C)O)O

InChI

InChI=1S/C55H68BrN11O11S2/c1-31(69)44(28-68)64-54(77)46-30-80-79-29-45(65-51(74)41(21-33-13-5-3-6-14-33)61-48(71)36-23-37(56)27-58-25-36)53(76)62-42(22-34-15-7-4-8-16-34)50(73)63-43(24-35-26-59-39-18-10-9-17-38(35)39)52(75)60-40(19-11-12-20-57)49(72)67-47(32(2)70)55(78)66-46/h3-10,13-18,23,25-27,31-32,40-47,59,68-70H,11-12,19-22,24,28-30,57H2,1-2H3,(H,60,75)(H,61,71)(H,62,76)(H,63,73)(H,64,77)(H,65,74)(H,66,78)(H,67,72)/t31-,32-,40+,41-,42+,43-,44-,45+,46+,47+/m1/s1/i56-4