methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanyl-butanoyl]amino]-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoate

Systemtic Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanyl-butanoyl]amino]-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoate Openeye Name: methyl (2S)-2-[[(2S)-6-[[(2S)-2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amino]-2-[[(2S)-2-formamido-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]-3-phenyl-propanoate CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-(methylthio)-1-oxobutyl]amino]-1-oxo-6-[[(2S)-1-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]hexyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoate Traditional Name: (2S)-2-[[(2S)-6-[[(2S)-2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amino]-2-[[(2S)-2-formamido-4-(methylthio)butanoyl]amino]hexanoyl]amino]-3-phenyl-propionic acid methyl ester Formula: C39H49N5O8S MolecularWeight: 747.90006

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCCNC(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)NC(=O)C(CCSC)NC=O

Isomeric SMILES

COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)NC(=O)[C@H](CCSC)NC=O

InChI

InChI=1S/C39H49N5O8S/c1-51-38(49)34(25-29-16-8-4-9-17-29)43-37(48)32(42-36(47)31(41-27-45)21-23-53-2)20-12-13-22-40-35(46)33(24-28-14-6-3-7-15-28)44-39(50)52-26-30-18-10-5-11-19-30/h3-11,14-19,27,31-34H,12-13,20-26H2,1-2H3,(H,40,46)(H,41,45)(H,42,47)(H,43,48)(H,44,50)/t31-,32-,33-,34-/m0/s1