3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophen-3-ylcarbonylamino)-5-chloranyl-2-fluoranyl-phenyl]ethanoyl]-4-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-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-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-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-[4-(2,2,2-trifluoroethyl)piperazin-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-[4-(2,2,2-trifluoroethyl)-1-piperazinyl]-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-[4-(2,2,2-trifluoroethyl)piperazin-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-[4-(2,2,2-trifluoroethyl)piperazino]pyrrolidin-2-yl]thiazol-5-yl]propionic acid Formula: C33H32ClF4N5O4S2 MolecularWeight: 738.214893

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC(F)(F)F)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

C1CN(CCN1CC(F)(F)F)[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/C33H32ClF4N5O4S2/c34-24-11-19(25(35)14-26(24)40-31(47)23-17-48-28-4-2-1-3-22(23)28)12-29(44)43-16-20(42-9-7-41(8-10-42)18-33(36,37)38)13-27(43)32-39-15-21(49-32)5-6-30(45)46/h1-4,11,14-15,17,20,27H,5-10,12-13,16,18H2,(H,40,47)(H,45,46)/t20-,27-/m0/s1