(2S)-2-[[(2R)-2-[[(2S)-2-[4-(1,3-benzodioxol-4-yl)butanoylamino]-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-[4-(1,3-benzodioxol-4-yl)butanoylamino]-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-[4-(1,3-benzodioxol-4-yl)butanoylamino]-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-[[4-(1,3-benzodioxol-4-yl)-1-oxobutyl]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-[4-(1,3-benzodioxol-4-yl)butanoylamino]-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-[4-(1,3-benzodioxol-4-yl)butanoylamino]-3-(benzothiophen-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propionic acid Formula: C37H37N5O7S MolecularWeight: 695.78398

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=CC=CC(=C2O1)CCCC(=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)CCCC(=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/C37H37N5O7S/c43-33(15-7-11-24-10-6-13-31-34(24)49-22-48-31)40-29(17-25-20-50-32-14-5-4-12-27(25)32)36(45)41-28(16-23-8-2-1-3-9-23)35(44)42-30(37(46)47)18-26-19-38-21-39-26/h1-6,8-10,12-14,19-21,28-30H,7,11,15-18,22H2,(H,38,39)(H,40,43)(H,41,45)(H,42,44)(H,46,47)/t28-,29+,30+/m1/s1