(2S)-3-[2-[(3R,5S)-1-[(4-fluorophenyl)methoxycarbonyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyethanoylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

Systemtic Name: (2S)-3-[2-[(3R,5S)-1-[(4-fluorophenyl)methoxycarbonyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyethanoylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid Openeye Name: (2S)-3-[[2-[(3R,5S)-1-[(4-fluorophenyl)methoxycarbonyl]-5-[(2-pyridylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid CAS Name: (2S)-3-[[2-[[(3R,5S)-1-[(4-fluorophenyl)methoxy-oxomethyl]-5-[(2-pyridinylamino)methyl]-3-pyrrolidinyl]oxy]-1-oxoethyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid IUPAC Name: (2S)-3-[[2-[(3R,5S)-1-[(4-fluorophenyl)methoxycarbonyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid Traditional Name: (2S)-3-[[2-[(3R,5S)-1-(4-fluorobenzyl)oxycarbonyl-5-[(2-pyridylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-(mesitylsulfonylamino)propionic acid Formula: C32H38FN5O8S MolecularWeight: 671.736223

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)NC(CNC(=O)COC2CC(N(C2)C(=O)OCC3=CC=C(C=C3)F)CNC4=CC=CC=N4)C(=O)O)C

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@H](N(C2)C(=O)OCC3=CC=C(C=C3)F)CNC4=CC=CC=N4)C(=O)O)C

InChI

InChI=1S/C32H38FN5O8S/c1-20-12-21(2)30(22(3)13-20)47(43,44)37-27(31(40)41)16-36-29(39)19-45-26-14-25(15-35-28-6-4-5-11-34-28)38(17-26)32(42)46-18-23-7-9-24(33)10-8-23/h4-13,25-27,37H,14-19H2,1-3H3,(H,34,35)(H,36,39)(H,40,41)/t25-,26+,27-/m0/s1