(2S)-2-[[(2S)-1-[3-[6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]phenyl]sulfonylpyrrolidin-2-yl]carbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-[3-[6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]phenyl]sulfonylpyrrolidin-2-yl]carbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid Openeye Name: (2S)-2-[[(2S)-1-[3-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-tert-butoxyphenyl)propanoic acid CAS Name: (2S)-2-[[[(2S)-1-[3-[[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-1-oxohexyl]amino]phenyl]sulfonyl-2-pyrrolidinyl]-oxomethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[3-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid Traditional Name: (2S)-2-[[(2S)-1-[3-[6-[5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]phenyl]sulfonylprolyl]amino]-3-(4-tert-butoxyphenyl)propionic acid Formula: C40H56N6O9S2 MolecularWeight: 829.03744

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2CCCN2S(=O)(=O)C3=CC=CC(=C3)NC(=O)CCCCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5

Isomeric SMILES

CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2S(=O)(=O)C3=CC=CC(=C3)NC(=O)CCCCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5

InChI

InChI=1S/C40H56N6O9S2/c1-40(2,3)55-28-19-17-26(18-20-28)23-30(38(50)51)43-37(49)32-13-10-22-46(32)57(53,54)29-12-9-11-27(24-29)42-35(48)16-5-4-8-21-41-34(47)15-7-6-14-33-36-31(25-56-33)44-39(52)45-36/h9,11-12,17-20,24,30-33,36H,4-8,10,13-16,21-23,25H2,1-3H3,(H,41,47)(H,42,48)(H,43,49)(H,50,51)(H2,44,45,52)/t30-,31-,32-,33-,36-/m0/s1