(2S)-2-[[(2R)-2-[[(2S)-2-[3-(1,3-benzodioxol-4-yl)propanoylamino]-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-[3-(1,3-benzodioxol-4-yl)propanoylamino]-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-[3-(1,3-benzodioxol-4-yl)propanoylamino]-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-[[3-(1,3-benzodioxol-4-yl)-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-[3-(1,3-benzodioxol-4-yl)propanoylamino]-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-[3-(1,3-benzodioxol-4-yl)propanoylamino]-3-(benzothiophen-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propionic acid Formula: C36H35N5O7S MolecularWeight: 681.7574

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=CC=CC(=C2O1)CCC(=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=CC=CC(=C2O1)CCC(=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/C36H35N5O7S/c42-32(14-13-23-9-6-11-30-33(23)48-21-47-30)39-28(16-24-19-49-31-12-5-4-10-26(24)31)35(44)40-27(15-22-7-2-1-3-8-22)34(43)41-29(36(45)46)17-25-18-37-20-38-25/h1-12,18-20,27-29H,13-17,21H2,(H,37,38)(H,39,42)(H,40,44)(H,41,43)(H,45,46)/t27-,28+,29+/m1/s1