CID 509740

1,3-thiazol-5-ylmethyl (1s,2r)-1-benzyl-2-hydroxy-3-(isobutyl{[2-(methyl{n-methyl-n-[3-(1-pyrrolidinyl)propyl]glycyl}amino)-1,3-benzothiazol-6-yl]sulfonyl}amino)propylcarbamate

Structural Information

Molecular Formula
C37H51N7O6S3
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)CN(C)CCCN5CCCC5
InChI
InChI=1S/C37H51N7O6S3/c1-27(2)22-44(23-33(45)32(19-28-11-6-5-7-12-28)40-37(47)50-25-29-21-38-26-51-29)53(48,49)30-13-14-31-34(20-30)52-36(39-31)42(4)35(46)24-41(3)15-10-18-43-16-8-9-17-43/h5-7,11-14,20-21,26-27,32-33,45H,8-10,15-19,22-25H2,1-4H3,(H,40,47)/t32-,33+/m0/s1
InChIKey
ODWKYLBLNIWJFB-JHOUSYSJSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[methyl-[2-[methyl(3-pyrrolidin-1-ylpropyl)amino]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

785.3063 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.31358 267.4
[M+Na]+ 808.29552 262.5
[M-H]- 784.29902 277.0
[M+NH4]+ 803.34012 265.1
[M+K]+ 824.26946 262.9
[M+H-H2O]+ 768.30356 262.0
[M+HCOO]- 830.30450 268.8
[M+CH3COO]- 844.32015 291.9
[M+Na-2H]- 806.28097 267.3
[M]+ 785.30575 276.4
[M]- 785.30685 276.4
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.