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

Systemtic Name: 1-adamantyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-azanylethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propanoate Openeye Name: 1-adamantyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propanoate CAS Name: 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)-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)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate Traditional Name: 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propionic acid 1-adamantyl ester Formula: C39H53N5O7S MolecularWeight: 735.93242

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Descriptors Computed from Structure

Canonical SMILES:

CC(=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)N

Isomeric SMILES

CC(=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)N

InChI

InChI=1S/C39H53N5O7S/c1-25(40)41-33(20-27-9-11-31(45)12-10-27)37(48)42-32(14-16-52(3)50)36(47)43-34(21-26-7-5-4-6-8-26)38(49)44(2)15-13-35(46)51-39-22-28-17-29(23-39)19-30(18-28)24-39/h4-12,28-30,32-34,45H,13-24H2,1-3H3,(H2,40,41)(H,42,48)(H,43,47)/t28?,29?,30?,32-,33+,34+,39?,52?/m1/s1