(2S)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]carbonylamino]-3-[(phenylmethyl)carbamoylamino]propanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]carbonylamino]-3-[(phenylmethyl)carbamoylamino]propanoic acid Openeye Name: (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid CAS Name: (2S)-2-[[[(2S)-1-(3,5-dimethylphenyl)sulfonyl-2-pyrrolidinyl]-oxomethyl]amino]-3-[[oxo-[(phenylmethyl)amino]methyl]amino]propanoic acid IUPAC Name: (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid Traditional Name: (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-dimethylphenyl)sulfonylprolyl]amino]propionic acid Formula: C24H30N4O6S MolecularWeight: 502.5832

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)S(=O)(=O)N2CCCC2C(=O)NC(CNC(=O)NCC3=CC=CC=C3)C(=O)O)C

Isomeric SMILES

CC1=CC(=CC(=C1)S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCC3=CC=CC=C3)C(=O)O)C

InChI

InChI=1S/C24H30N4O6S/c1-16-11-17(2)13-19(12-16)35(33,34)28-10-6-9-21(28)22(29)27-20(23(30)31)15-26-24(32)25-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,20-21H,6,9-10,14-15H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/t20-,21-/m0/s1