CID 16077023

Carbamic acid, [(1s,2r)-2-hydroxy-3-[(2-methylpropyl)[[4-[2-(4-pyridinylamino)-4-thiazolyl]phenyl]sulfonyl]amino]-1-(phenylmethyl)propyl]-, 5-thiazolylmethyl ester

Structural Information

Molecular Formula
C33H36N6O5S3
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CS2)O)S(=O)(=O)C3=CC=C(C=C3)C4=CSC(=N4)NC5=CC=NC=C5
InChI
InChI=1S/C33H36N6O5S3/c1-23(2)18-39(19-31(40)29(16-24-6-4-3-5-7-24)38-33(41)44-20-27-17-35-22-46-27)47(42,43)28-10-8-25(9-11-28)30-21-45-32(37-30)36-26-12-14-34-15-13-26/h3-15,17,21-23,29,31,40H,16,18-20H2,1-2H3,(H,38,41)(H,34,36,37)/t29-,31+/m0/s1
InChIKey
YYKXPLXVETVAIQ-IGYGKHONSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.1909 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.19818 246.4
[M+Na]+ 715.18012 247.2
[M-H]- 691.18362 256.8
[M+NH4]+ 710.22472 244.1
[M+K]+ 731.15406 241.6
[M+H-H2O]+ 675.18816 238.6
[M+HCOO]- 737.18910 251.1
[M+CH3COO]- 751.20475 269.3
[M+Na-2H]- 713.16557 248.6
[M]+ 692.19035 251.7
[M]- 692.19145 251.7
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.