3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophen-3-ylcarbonylamino)-5-chloranyl-2-fluoranyl-phenyl]ethanoyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

Systemtic Name: 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophen-3-ylcarbonylamino)-5-chloranyl-2-fluoranyl-phenyl]ethanoyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid Openeye Name: 3-[2-[(2S,4S)-1-[2-[4-(benzothiophene-3-carbonylamino)-5-chloro-2-fluoro-phenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]thiazol-5-yl]propanoic acid CAS Name: 3-[2-[(2S,4S)-1-[2-[4-[[1-benzothiophen-3-yl(oxo)methyl]amino]-5-chloro-2-fluorophenyl]-1-oxoethyl]-4-(3-ethoxy-1-azetidinyl)-2-pyrrolidinyl]-5-thiazolyl]propanoic acid IUPAC Name: 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid Traditional Name: 3-[2-[(2S,4S)-1-[2-[4-(benzothiophene-3-carbonylamino)-5-chloro-2-fluoro-phenyl]acetyl]-4-(3-ethoxyazetidin-1-yl)pyrrolidin-2-yl]thiazol-5-yl]propionic acid Formula: C32H32ClFN4O5S2 MolecularWeight: 671.201683

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1CN(C1)C2CC(N(C2)C(=O)CC3=CC(=C(C=C3F)NC(=O)C4=CSC5=CC=CC=C54)Cl)C6=NC=C(S6)CCC(=O)O

Isomeric SMILES

CCOC1CN(C1)[C@H]2C[C@H](N(C2)C(=O)CC3=CC(=C(C=C3F)NC(=O)C4=CSC5=CC=CC=C54)Cl)C6=NC=C(S6)CCC(=O)O

InChI

InChI=1S/C32H32ClFN4O5S2/c1-2-43-20-15-37(16-20)19-11-27(32-35-13-21(45-32)7-8-30(40)41)38(14-19)29(39)10-18-9-24(33)26(12-25(18)34)36-31(42)23-17-44-28-6-4-3-5-22(23)28/h3-6,9,12-13,17,19-20,27H,2,7-8,10-11,14-16H2,1H3,(H,36,42)(H,40,41)/t19-,27-/m0/s1