(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-fluorophenyl)propanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

Systemtic Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-fluorophenyl)propanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid Openeye Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-(benzothiophen-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid CAS Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)-1-oxopropyl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoic acid IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid Traditional Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-(benzothiophen-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propionic acid Formula: C35H35FN6O5S MolecularWeight: 670.753003

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)NC(CC2=CN=CN2)C(=O)O)NC(=O)C(CC3=CSC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)F)N

Isomeric SMILES

C1=CC=C(C=C1)C[C@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)NC(=O)[C@H](CC3=CSC4=CC=CC=C43)NC(=O)[C@H](CC5=CC=C(C=C5)F)N

InChI

InChI=1S/C35H35FN6O5S/c36-24-12-10-22(11-13-24)14-27(37)32(43)40-29(16-23-19-48-31-9-5-4-8-26(23)31)34(45)41-28(15-21-6-2-1-3-7-21)33(44)42-30(35(46)47)17-25-18-38-20-39-25/h1-13,18-20,27-30H,14-17,37H2,(H,38,39)(H,40,43)(H,41,45)(H,42,44)(H,46,47)/t27-,28+,29-,30-/m0/s1