tert-butyl (2S)-2-[2-[[3-[[(2S)-2-[[(2R)-3-(2-ethoxy-2-oxidanylidene-ethyl)sulfanyl-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-hexanoyl]amino]ethanoylamino]-2-phenyl-ethanoate

Systemtic Name: tert-butyl (2S)-2-[2-[[3-[[(2S)-2-[[(2R)-3-(2-ethoxy-2-oxidanylidene-ethyl)sulfanyl-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-hexanoyl]amino]ethanoylamino]-2-phenyl-ethanoate Openeye Name: tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2R)-3-(2-ethoxy-2-oxo-ethyl)sulfanyl-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-2-phenyl-acetate CAS Name: (2S)-2-[[2-[[3-[[(2S)-2-[[(2R)-3-[(2-ethoxy-2-oxoethyl)thio]-3-methyl-2-[[2-methylpropoxy(oxo)methyl]amino]-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1,2-dioxohexyl]amino]-1-oxoethyl]amino]-2-phenylacetic acid tert-butyl ester IUPAC Name: tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate Traditional Name: (2S)-2-[[2-[[3-[[(2S)-2-[[(2R)-3-[(2-ethoxy-2-keto-ethyl)thio]-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-2-keto-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid tert-butyl ester Formula: C40H63N5O11S MolecularWeight: 822.02012

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)(C)SCC(=O)OCC)NC(=O)OCC(C)C

Isomeric SMILES

CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)SCC(=O)OCC)NC(=O)OCC(C)C

InChI

InChI=1S/C40H63N5O11S/c1-12-17-27(32(48)35(50)41-21-29(46)44-31(26-18-15-14-16-19-26)37(52)56-39(7,8)9)42-34(49)28(20-24(3)4)43-36(51)33(45-38(53)55-22-25(5)6)40(10,11)57-23-30(47)54-13-2/h14-16,18-19,24-25,27-28,31,33H,12-13,17,20-23H2,1-11H3,(H,41,50)(H,42,49)(H,43,51)(H,44,46)(H,45,53)/t27?,28-,31-,33+/m0/s1