CID 509653

3-pyridinylmethyl (1s,2r)-3-[[(2-{acetyl[2-(1-pyrrolidinyl)ethyl]amino}-1,3-benzothiazol-6-yl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropylcarbamate

Structural Information

Molecular Formula
C36H46N6O6S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CC=C2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)N(CCN5CCCC5)C(=O)C
InChI
InChI=1S/C36H46N6O6S2/c1-26(2)23-41(24-33(44)32(20-28-10-5-4-6-11-28)39-36(45)48-25-29-12-9-15-37-22-29)50(46,47)30-13-14-31-34(21-30)49-35(38-31)42(27(3)43)19-18-40-16-7-8-17-40/h4-6,9-15,21-22,26,32-33,44H,7-8,16-20,23-25H2,1-3H3,(H,39,45)/t32-,33+/m0/s1
InChIKey
DYVNBWNAUVRTSP-JHOUSYSJSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3R)-4-[[2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

722.29205 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.29933 257.1
[M+Na]+ 745.28127 253.2
[M-H]- 721.28477 266.1
[M+NH4]+ 740.32587 254.2
[M+K]+ 761.25521 252.2
[M+H-H2O]+ 705.28931 248.7
[M+HCOO]- 767.29025 261.2
[M+CH3COO]- 781.30590 281.6
[M+Na-2H]- 743.26672 255.8
[M]+ 722.29150 264.1
[M]- 722.29260 264.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.