(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-N-[(2S)-1-azanyl-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(methylcarbamothioyl)hydrazinyl]hexanamide

Systemtic Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-N-[(2S)-1-azanyl-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(methylcarbamothioyl)hydrazinyl]hexanamide Openeye Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-N-[(1S)-1-(aminomethyl)-2-(1H-indol-3-yl)ethyl]-6-[2-(methylcarbamothioyl)hydrazino]hexanamide CAS Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[[methylamino(sulfanylidene)methyl]hydrazo]hexanamide IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(methylcarbamothioyl)hydrazinyl]hexanamide Traditional Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-N-[(1S)-1-(aminomethyl)-2-(1H-indol-3-yl)ethyl]-6-[N'-(methylthiocarbamoyl)hydrazino]hexanamide Formula: C36H49N11O4S MolecularWeight: 731.91056

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCCNNC(=S)NC)C(=O)NC(CC3=CNC4=CC=CC=C43)CN

Isomeric SMILES

CC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCNNC(=S)NC)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)CN

InChI

InChI=1S/C36H49N11O4S/c1-23(48)43-32(18-27-21-39-22-41-27)35(51)46-31(16-24-10-4-3-5-11-24)34(50)45-30(14-8-9-15-42-47-36(52)38-2)33(49)44-26(19-37)17-25-20-40-29-13-7-6-12-28(25)29/h3-7,10-13,20-22,26,30-32,40,42H,8-9,14-19,37H2,1-2H3,(H,39,41)(H,43,48)(H,44,49)(H,45,50)(H,46,51)(H2,38,47,52)/t26-,30-,31+,32-/m0/s1