tert-butyl 3-[(2S)-3-[[(1R,5R)-1-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-methoxy-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanylidene-propyl]-7,11-dioxaspiro[5.5]undecan-5-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxidanylidene-propyl]indole-1-carboxylate

Systemtic Name: tert-butyl 3-[(2S)-3-[[(1R,5R)-1-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-methoxy-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanylidene-propyl]-7,11-dioxaspiro[5.5]undecan-5-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxidanylidene-propyl]indole-1-carboxylate Openeye Name: tert-butyl 3-[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(1-tert-butoxycarbonylindol-3-yl)propanoyl]amino]-3-[[(1R,5R)-1-[3-[[(1S)-1-(1H-indol-3-ylmethyl)-2-[[(1S)-1-methoxycarbonyl-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-3-oxo-propyl]-7,11-dioxaspiro[5.5]undecan-5-yl]amino]-3-oxo-propyl]indole-1-carboxylate CAS Name: 3-[(2S)-3-[[(1R,5R)-1-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-7,11-dioxaspiro[5.5]undecan-5-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxy-oxomethyl]-3-indolyl]-1-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-3-oxopropyl]-1-indolecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-[(2S)-3-[[(1R,5R)-1-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-7,11-dioxaspiro[5.5]undecan-5-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxopropyl]indole-1-carboxylate Traditional Name: 3-[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(1-tert-butoxycarbonylindol-3-yl)propanoyl]amino]-3-[[(1R,5R)-1-[3-[[(1S)-2-[[(1S)-1-carbomethoxy-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-3-keto-propyl]-7,11-dioxaspiro[5.5]undecan-5-yl]amino]-3-keto-propyl]indole-1-carboxylic acid tert-butyl ester Formula: C70H86N8O14 MolecularWeight: 1263.47704

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)OC)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)CCC3CCCC(C34OCCCO4)NC(=O)C(CC5=CN(C6=CC=CC=C65)C(=O)OC(C)(C)C)NC(=O)C(CC7=CN(C8=CC=CC=C87)C(=O)OC(C)(C)C)NC(=O)OCC9=CC=CC=C9

Isomeric SMILES

CC(C)C[C@@H](C(=O)OC)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CC[C@H]3CCC[C@H](C34OCCCO4)NC(=O)[C@H](CC5=CN(C6=CC=CC=C65)C(=O)OC(C)(C)C)NC(=O)[C@H](CC7=CN(C8=CC=CC=C87)C(=O)OC(C)(C)C)NC(=O)OCC9=CC=CC=C9

InChI

InChI=1S/C70H86N8O14/c1-43(2)35-56(64(83)87-9)74-61(80)53(36-45-39-71-52-27-16-13-24-49(45)52)72-60(79)32-31-48-23-19-30-59(70(48)89-33-20-34-90-70)76-63(82)54(37-46-40-77(66(85)91-68(3,4)5)57-28-17-14-25-50(46)57)73-62(81)55(75-65(84)88-42-44-21-11-10-12-22-44)38-47-41-78(67(86)92-69(6,7)8)58-29-18-15-26-51(47)58/h10-18,21-22,24-29,39-41,43,48,53-56,59,71H,19-20,23,30-38,42H2,1-9H3,(H,72,79)(H,73,81)(H,74,80)(H,75,84)(H,76,82)/t48-,53+,54+,55+,56+,59-/m1/s1