CID 509738

1,3-thiazol-5-ylmethyl (1s,2r)-1-benzyl-2-hydroxy-3-{isobutyl[(2-{methyl[(4-methyl-1-piperazinyl)acetyl]amino}-1,3-benzothiazol-6-yl)sulfonyl]amino}propylcarbamate

Structural Information

Molecular Formula
C34H45N7O6S3
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CS2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)N(C)C(=O)CN5CCN(CC5)C
InChI
InChI=1S/C34H45N7O6S3/c1-24(2)19-41(20-30(42)29(16-25-8-6-5-7-9-25)37-34(44)47-22-26-18-35-23-48-26)50(45,46)27-10-11-28-31(17-27)49-33(36-28)39(4)32(43)21-40-14-12-38(3)13-15-40/h5-11,17-18,23-24,29-30,42H,12-16,19-22H2,1-4H3,(H,37,44)/t29-,30+/m0/s1
InChIKey
BMIKVBDAIXKJDQ-XZWHSSHBSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.25934 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.26662 252.6
[M+Na]+ 766.24856 249.7
[M-H]- 742.25206 259.4
[M+NH4]+ 761.29316 248.5
[M+K]+ 782.22250 247.5
[M+H-H2O]+ 726.25660 246.5
[M+HCOO]- 788.25754 250.3
[M+CH3COO]- 802.27319 282.2
[M+Na-2H]- 764.23401 253.7
[M]+ 743.25879 258.5
[M]- 743.25989 258.5
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.