L-CYSTEINAMIDE, D-PHENYLALANYL-L-CYSTEINYL-L-PHENYLALANYL-D-TRYPTOPHYL-L-LYSYL-L-THREONYL-N-[(1R,2R)-2-HYDROXY-1-(HYDROXYMETHYL)PROPYL]-, CYCLIC (2.FWDARW.7)-DISULFIDE, ACETATE (1:1)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key DEQANNDTNATYII-OLNBODJMSA-N
Smiles C[C@@H](O)[C@@H](CO)NC(=O)C1CSSCC(NC(=O)C(N)Cc2ccccc2)C(=O)NC(Cc3ccccc3)C(=O)NC(Cc4c[nH]c5ccccc45)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1.CC(O)=O.CC(O)=O
InChI
InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29?,34?,36?,37?,38?,39-,40?,41?,42?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H66N10O10S2
Molecular Weight 1018.44
AlogP 5.08
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 17.0
Polar Surface Area 356.65
Heavy Atoms 71.0

Cross References

Resources Reference
CAS NUMBER 79517-01-4
NORMAN SUSDAT
CONTENTS