1-adamantyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propanoate

Systemtic Name: 1-adamantyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propanoate Openeye Name: 1-adamantyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propanoate CAS Name: 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxopropyl]amino]-4-methylsulfinyl-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]-methylamino]propanoic acid 1-adamantyl ester IUPAC Name: 1-adamantyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate Traditional Name: 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propionic acid 1-adamantyl ester Formula: C42H58N4O9S MolecularWeight: 794.99632

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCS(=O)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N(C)CCC(=O)OC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H](CCS(=O)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N(C)CCC(=O)OC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C42H58N4O9S/c1-41(2,3)55-40(52)45-34(22-28-11-13-32(47)14-12-28)38(50)43-33(16-18-56(5)53)37(49)44-35(23-27-9-7-6-8-10-27)39(51)46(4)17-15-36(48)54-42-24-29-19-30(25-42)21-31(20-29)26-42/h6-14,29-31,33-35,47H,15-26H2,1-5H3,(H,43,50)(H,44,49)(H,45,52)/t29?,30?,31?,33-,34+,35+,42?,56?/m1/s1