3-[2-[(2S,3S)-1-[2-[5-chloranyl-2-fluoranyl-4-[(1-methylindol-3-yl)carbonylamino]phenyl]ethanoyl]-3-ethoxy-pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

Systemtic Name: 3-[2-[(2S,3S)-1-[2-[5-chloranyl-2-fluoranyl-4-[(1-methylindol-3-yl)carbonylamino]phenyl]ethanoyl]-3-ethoxy-pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid Openeye Name: 3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxy-pyrrolidin-2-yl]thiazol-5-yl]propanoic acid CAS Name: 3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[[(1-methyl-3-indolyl)-oxomethyl]amino]phenyl]-1-oxoethyl]-3-ethoxy-2-pyrrolidinyl]-5-thiazolyl]propanoic acid IUPAC Name: 3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid Traditional Name: 3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxy-pyrrolidin-2-yl]thiazol-5-yl]propionic acid Formula: C30H30ClFN4O5S MolecularWeight: 613.099403

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1CCN(C1C2=NC=C(S2)CCC(=O)O)C(=O)CC3=CC(=C(C=C3F)NC(=O)C4=CN(C5=CC=CC=C54)C)Cl

Isomeric SMILES

CCO[C@H]1CCN([C@@H]1C2=NC=C(S2)CCC(=O)O)C(=O)CC3=CC(=C(C=C3F)NC(=O)C4=CN(C5=CC=CC=C54)C)Cl

InChI

InChI=1S/C30H30ClFN4O5S/c1-3-41-25-10-11-36(28(25)30-33-15-18(42-30)8-9-27(38)39)26(37)13-17-12-21(31)23(14-22(17)32)34-29(40)20-16-35(2)24-7-5-4-6-19(20)24/h4-7,12,14-16,25,28H,3,8-11,13H2,1-2H3,(H,34,40)(H,38,39)/t25-,28-/m0/s1