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Details

Stereochemistry MIXED
Molecular Formula C48H56N6O10S2
Molecular Weight 941.122
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (4S,4'S)-2,2'-((4R,11R)-6,9-dibenzyl-2,5,10,13-tetraoxo-1,14-diphenoxy-3,6,9,12-tetraazatetradecane-4,11-diyl)bis(5,5-dimethylthiazolidine-4-carboxylic acid)

SMILES

CC1(C)SC(N[C@H]1C(O)=O)[C@H](NC(=O)COC2=CC=CC=C2)C(=O)N(CCN(CC3=CC=CC=C3)C(=O)[C@@H](NC(=O)COC4=CC=CC=C4)C5N[C@@H](C(O)=O)C(C)(C)S5)CC6=CC=CC=C6

InChI

InChIKey=ZXPWLEOEGKCXPU-ICRNLSNESA-N
InChI=1S/C48H56N6O10S2/c1-47(2)39(45(59)60)51-41(65-47)37(49-35(55)29-63-33-21-13-7-14-22-33)43(57)53(27-31-17-9-5-10-18-31)25-26-54(28-32-19-11-6-12-20-32)44(58)38(42-52-40(46(61)62)48(3,4)66-42)50-36(56)30-64-34-23-15-8-16-24-34/h5-24,37-42,51-52H,25-30H2,1-4H3,(H,49,55)(H,50,56)(H,59,60)(H,61,62)/t37-,38-,39-,40-,41?,42?/m0/s1

HIDE SMILES / InChI

Molecular Formula C48H56N6O10S2
Molecular Weight 941.122
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 4 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
B784XH2RDE
Record Status Validated (UNII)
Record Version