2-[2-[2,3-dihydro-1-benzofuran-7-ylmethyl-[3-methyl-5-[[(2S)-5-oxidanylidenepyrrolidin-2-yl]carbonylamino]pentyl]amino]ethanoylamino]-4-methylsulfanyl-butanoic acid

Systemtic Name: 2-[2-[2,3-dihydro-1-benzofuran-7-ylmethyl-[3-methyl-5-[[(2S)-5-oxidanylidenepyrrolidin-2-yl]carbonylamino]pentyl]amino]ethanoylamino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[[2-[2,3-dihydrobenzofuran-7-ylmethyl-[3-methyl-5-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[2-[2,3-dihydrobenzofuran-7-ylmethyl-[3-methyl-5-[[oxo-[(2S)-5-oxo-2-pyrrolidinyl]methyl]amino]pentyl]amino]-1-oxoethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[[2-[2,3-dihydro-1-benzofuran-7-ylmethyl-[3-methyl-5-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[[2-[coumaran-7-ylmethyl-[5-[[(2S)-5-ketoprolyl]amino]-3-methyl-pentyl]amino]acetyl]amino]-4-(methylthio)butyric acid Formula: C27H40N4O6S MolecularWeight: 548.6947

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCNC(=O)C1CCC(=O)N1)CCN(CC2=CC=CC3=C2OCC3)CC(=O)NC(CCSC)C(=O)O

Isomeric SMILES

CC(CCNC(=O)[C@@H]1CCC(=O)N1)CCN(CC2=CC=CC3=C2OCC3)CC(=O)NC(CCSC)C(=O)O

InChI

InChI=1S/C27H40N4O6S/c1-18(8-12-28-26(34)21-6-7-23(32)29-21)9-13-31(16-20-5-3-4-19-10-14-37-25(19)20)17-24(33)30-22(27(35)36)11-15-38-2/h3-5,18,21-22H,6-17H2,1-2H3,(H,28,34)(H,29,32)(H,30,33)(H,35,36)/t18?,21-,22?/m0/s1