2-[(3R,6R,9S,12S,15S)-6-[(2-bromanyl-3H-indol-3-yl)methyl]-9-(2-methylpropyl)-12-(2-methylsulfanylpropan-2-yl)-2,5,8,11,14-pentakis(oxidanylidene)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]ethanoic acid

Systemtic Name: 2-[(3R,6R,9S,12S,15S)-6-[(2-bromanyl-3H-indol-3-yl)methyl]-9-(2-methylpropyl)-12-(2-methylsulfanylpropan-2-yl)-2,5,8,11,14-pentakis(oxidanylidene)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]ethanoic acid Openeye Name: 2-[(3R,6R,9S,12S,15S)-6-[(2-bromo-3H-indol-3-yl)methyl]-9-isobutyl-12-(1-methyl-1-methylsulfanyl-ethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid CAS Name: 2-[(3R,6R,9S,12S,15S)-6-[(2-bromo-3H-indol-3-yl)methyl]-9-(2-methylpropyl)-12-[2-(methylthio)propan-2-yl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid IUPAC Name: 2-[(3R,6R,9S,12S,15S)-6-[(2-bromo-3H-indol-3-yl)methyl]-9-(2-methylpropyl)-12-(2-methylsulfanylpropan-2-yl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid Traditional Name: 2-[(3R,6R,9S,12S,15S)-6-[(2-bromo-3H-indol-3-yl)methyl]-9-isobutyl-2,5,8,11,14-pentaketo-12-[1-methyl-1-(methylthio)ethyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid Formula: C32H43BrN6O7S MolecularWeight: 735.68882

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)(C)SC)CC(=O)O)CC3C4=CC=CC=C4N=C3Br

Isomeric SMILES

CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N1)C(C)(C)SC)CC(=O)O)CC3C4=CC=CC=C4N=C3Br

InChI

InChI=1S/C32H43BrN6O7S/c1-16(2)13-20-27(42)35-21(14-18-17-9-6-7-10-19(17)34-26(18)33)28(43)37-22(15-24(40)41)31(46)39-12-8-11-23(39)29(44)38-25(30(45)36-20)32(3,4)47-5/h6-7,9-10,16,18,20-23,25H,8,11-15H2,1-5H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,40,41)/t18?,20-,21+,22+,23-,25-/m0/s1