methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethyloxy)phenyl]-1,2'-bis(oxidanylidene)-3,4-diphenyl-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-yl]carbonylamino]-3-methyl-butanoate

Systemtic Name: methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethyloxy)phenyl]-1,2'-bis(oxidanylidene)-3,4-diphenyl-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-yl]carbonylamino]-3-methyl-butanoate Openeye Name: methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-1'-carbonyl]amino]-3-methyl-butanoate CAS Name: (2S)-2-[[[(3R,4S,6R,7R,8S,8aS)-8-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-oxomethyl]-5'-[3-(1-benzotriazolyl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]yl]-oxomethyl]amino]-3-methylbutanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate Traditional Name: (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-diketo-3,4-diphenyl-8-(4-piperonylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-1'-carbonyl]amino]-3-methyl-butyric acid methyl ester Formula: C63H60N8O11 MolecularWeight: 1105.1975

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)OC)NC(=O)N1C2=C(C=C(C=C2)C#CCN3C4=CC=CC=C4N=N3)C5(C1=O)C(C6C(=O)OC(C(N6C5C7=CC=CC=C7OCCO)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)N1CCN(CC1)CC1=CC2=C(C=C1)OCO2

Isomeric SMILES

CC(C)[C@@H](C(=O)OC)NC(=O)N1C2=C(C=C(C=C2)C#CCN3C4=CC=CC=C4N=N3)[C@]5(C1=O)[C@@H]([C@H]6C(=O)O[C@@H]([C@@H](N6[C@@H]5C7=CC=CC=C7OCCO)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)N1CCN(CC1)CC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C63H60N8O11/c1-39(2)53(59(74)78-3)64-62(77)70-47-26-24-40(15-14-28-69-48-22-12-11-21-46(48)65-66-69)35-45(47)63(61(70)76)52(58(73)68-31-29-67(30-32-68)37-41-25-27-50-51(36-41)81-38-80-50)55-60(75)82-56(43-18-8-5-9-19-43)54(42-16-6-4-7-17-42)71(55)57(63)44-20-10-13-23-49(44)79-34-33-72/h4-13,16-27,35-36,39,52-57,72H,28-34,37-38H2,1-3H3,(H,64,77)/t52-,53-,54-,55-,56+,57+,63-/m0/s1