CHEBI:125156 - (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-mercaptopropyl)amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester

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ChEBI Name (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-mercaptopropyl)amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester
ChEBI ID CHEBI:125156
Stars This entity has been manually annotated by a third party.
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Formulae C26H45N3O6S2
C26H45N3O6S2
Net Charge 0
Average Mass 559.785
Monoisotopic Mass 559.27498
InChI InChI=1S/C26H45N3O6S2/c1-6-19(4)23(28-15-21(27)17-36)16-34-24(14-20-10-8-7-9-11-20)25(30)29-22(12-13-37(5,32)33)26(31)35-18(2)3/h7-11,18-19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30)/t19-,21?,22+,23-,24+/m1/s1
InChIKey PGOKBMWPBDRDGN-VPLSZDNISA-N
SMILES CC[C@@H](C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NCC(CS)N
ChEBI Ontology
Outgoing (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-mercaptopropyl)amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester (CHEBI:125156) is a isopropyl ester (CHEBI:35725)
(2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-mercaptopropyl)amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester (CHEBI:125156) is a secondary carboxamide (CHEBI:140325)
(2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-mercaptopropyl)amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester (CHEBI:125156) is a sulfone (CHEBI:35850)
(2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-mercaptopropyl)amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester (CHEBI:125156) is a thiol (CHEBI:29256)
Manual Xref Database
LSM-36621 LINCS
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Last Modified
09 March 2018