3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-azanylethylideneamino)-3-(4-butanoyloxyphenyl)propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propanoic acid

Systemtic Name: 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-azanylethylideneamino)-3-(4-butanoyloxyphenyl)propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propanoic acid Openeye Name: 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-butanoyloxyphenyl)propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propanoic acid CAS Name: 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-1-oxo-3-[4-(1-oxobutoxy)phenyl]propyl]amino]-4-methylsulfinyl-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]-methylamino]propanoic acid IUPAC Name: 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-butanoyloxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoic acid Traditional Name: 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-butyryloxyphenyl)propanoyl]amino]-4-methylsulfinyl-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]propionic acid Formula: C33H45N5O8S MolecularWeight: 671.8041

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)OC1=CC=C(C=C1)CC(C(=O)NC(CCS(=O)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N(C)CCC(=O)O)N=C(C)N

Isomeric SMILES

CCCC(=O)OC1=CC=C(C=C1)C[C@@H](C(=O)N[C@H](CCS(=O)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N(C)CCC(=O)O)N=C(C)N

InChI

InChI=1S/C33H45N5O8S/c1-5-9-30(41)46-25-14-12-24(13-15-25)20-27(35-22(2)34)32(43)36-26(17-19-47(4)45)31(42)37-28(21-23-10-7-6-8-11-23)33(44)38(3)18-16-29(39)40/h6-8,10-15,26-28H,5,9,16-21H2,1-4H3,(H2,34,35)(H,36,43)(H,37,42)(H,39,40)/t26-,27+,28+,47?/m1/s1