(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-[(phenylmethyl)carbamothioyl]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-[(phenylmethyl)carbamothioyl]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-(benzylcarbamothioyl)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-[[[(phenylmethyl)amino]-sulfanylidenemethyl]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-(benzylcarbamothioyl)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'-(benzylthiocarbamoyl)hydrazino]hexanamide Formula: C42H53N11O4S MolecularWeight: 808.00652

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCCNNC(=S)NCC3=CC=CC=C3)C(=O)NC(CC4=CNC5=CC=CC=C54)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)NCC3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)CN

InChI

InChI=1S/C42H53N11O4S/c1-28(54)49-38(22-33-26-44-27-47-33)41(57)52-37(20-29-12-4-2-5-13-29)40(56)51-36(18-10-11-19-48-53-42(58)46-24-30-14-6-3-7-15-30)39(55)50-32(23-43)21-31-25-45-35-17-9-8-16-34(31)35/h2-9,12-17,25-27,32,36-38,45,48H,10-11,18-24,43H2,1H3,(H,44,47)(H,49,54)(H,50,55)(H,51,56)(H,52,57)(H2,46,53,58)/t32-,36-,37+,38-/m0/s1