(2S)-2-[[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-oxidanyl-ethanoyl]amino]-3-[4-[phenylmethoxycarbonyl(piperidin-4-ylcarbonyl)amino]phenyl]propanoic acid

Systemtic Name: (2S)-2-[[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-oxidanyl-ethanoyl]amino]-3-[4-[phenylmethoxycarbonyl(piperidin-4-ylcarbonyl)amino]phenyl]propanoic acid Openeye Name: (2S)-3-[4-[benzyloxycarbonyl(piperidine-4-carbonyl)amino]phenyl]-2-[[2-hydroxy-2-[(2S)-1-(p-tolylsulfonyl)pyrrolidin-2-yl]acetyl]amino]propanoic acid CAS Name: (2S)-2-[[2-hydroxy-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-pyrrolidinyl]-1-oxoethyl]amino]-3-[4-[[oxo(4-piperidinyl)methyl]-phenylmethoxycarbonylamino]phenyl]propanoic acid IUPAC Name: (2S)-2-[[2-hydroxy-2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetyl]amino]-3-[4-[phenylmethoxycarbonyl(piperidine-4-carbonyl)amino]phenyl]propanoic acid Traditional Name: (2S)-3-[4-[carbobenzoxy(isonipecotoyl)amino]phenyl]-2-[[2-hydroxy-2-[(2S)-1-tosylpyrrolidin-2-yl]acetyl]amino]propionic acid Formula: C36H42N4O9S MolecularWeight: 706.80508

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(C(=O)NC(CC3=CC=C(C=C3)N(C(=O)C4CCNCC4)C(=O)OCC5=CC=CC=C5)C(=O)O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]2C(C(=O)N[C@@H](CC3=CC=C(C=C3)N(C(=O)C4CCNCC4)C(=O)OCC5=CC=CC=C5)C(=O)O)O

InChI

InChI=1S/C36H42N4O9S/c1-24-9-15-29(16-10-24)50(47,48)39-21-5-8-31(39)32(41)33(42)38-30(35(44)45)22-25-11-13-28(14-12-25)40(34(43)27-17-19-37-20-18-27)36(46)49-23-26-6-3-2-4-7-26/h2-4,6-7,9-16,27,30-32,37,41H,5,8,17-23H2,1H3,(H,38,42)(H,44,45)/t30-,31-,32?/m0/s1