(2S)-2-[[(2R)-2-[[(2S)-2-[2-(1,3-benzodioxol-5-ylmethylamino)ethanoylamino]-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-[2-(1,3-benzodioxol-5-ylmethylamino)ethanoylamino]-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-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]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-[[2-(1,3-benzodioxol-5-ylmethylamino)-1-oxoethyl]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-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]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)-3-(benzothiophen-3-yl)-2-[[2-(piperonylamino)acetyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propionic acid Formula: C36H36N6O7S MolecularWeight: 696.77204

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNCC(=O)NC(CC3=CSC4=CC=CC=C43)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CN=CN6)C(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNCC(=O)N[C@@H](CC3=CSC4=CC=CC=C43)C(=O)N[C@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC6=CN=CN6)C(=O)O

InChI

InChI=1S/C36H36N6O7S/c43-33(18-37-16-23-10-11-30-31(13-23)49-21-48-30)40-28(14-24-19-50-32-9-5-4-8-26(24)32)35(45)41-27(12-22-6-2-1-3-7-22)34(44)42-29(36(46)47)15-25-17-38-20-39-25/h1-11,13,17,19-20,27-29,37H,12,14-16,18,21H2,(H,38,39)(H,40,43)(H,41,45)(H,42,44)(H,46,47)/t27-,28+,29+/m1/s1