hexadecyl 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: hexadecyl 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: hexadecyl 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 hexadecyl ester IUPAC Name: hexadecyl 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 cetyl ester Formula: C45H71N5O7S MolecularWeight: 826.13954

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC(=O)CCN(C)C(=O)C(CC1=CC=CC=C1)NC(=O)C(CCS(=O)C)NC(=O)C(CC2=CC=C(C=C2)O)N=C(C)N

Isomeric SMILES

CCCCCCCCCCCCCCCCOC(=O)CCN(C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CCS(=O)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)N=C(C)N

InChI

InChI=1S/C45H71N5O7S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-31-57-42(52)28-30-50(3)45(55)41(34-36-22-19-18-20-23-36)49-43(53)39(29-32-58(4)56)48-44(54)40(47-35(2)46)33-37-24-26-38(51)27-25-37/h18-20,22-27,39-41,51H,5-17,21,28-34H2,1-4H3,(H2,46,47)(H,48,54)(H,49,53)/t39-,40+,41+,58?/m1/s1