(2S)-2-[[(2S)-2-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-tris(oxidanylidene)-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-tris(oxidanylidene)-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(6R,7S)-3-(acetoxymethyl)-7-methoxy-5,5,8-trioxo-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(6R,7S)-3-(acetoxymethyl)-5,5,8-triketo-7-methoxy-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propionic acid Formula: C33H33N5O10S MolecularWeight: 691.70762

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC1=C(N2C(C(C2=O)OC)S(=O)(=O)C1)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)O

Isomeric SMILES

CC(=O)OCC1=C(N2[C@@H]([C@H](C2=O)OC)S(=O)(=O)C1)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)O

InChI

InChI=1S/C33H33N5O10S/c1-17(39)48-15-20-16-49(45,46)32-28(47-2)31(42)38(32)27(20)30(41)36-25(11-18-13-34-23-9-5-3-7-21(18)23)29(40)37-26(33(43)44)12-19-14-35-24-10-6-4-8-22(19)24/h3-10,13-14,25-26,28,32,34-35H,11-12,15-16H2,1-2H3,(H,36,41)(H,37,40)(H,43,44)/t25-,26-,28-,32+/m0/s1