CID 16073551

(2s)-n-[(1s,2r)-3-[(3-amino-4-chloro-phenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide

Structural Information

Molecular Formula
C29H42ClN5O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N2CCCNC2=O)O)S(=O)(=O)C3=CC(=C(C=C3)Cl)N
InChI
InChI=1S/C29H42ClN5O5S/c1-19(2)17-34(41(39,40)22-11-12-23(30)24(31)16-22)18-26(36)25(15-21-9-6-5-7-10-21)33-28(37)27(20(3)4)35-14-8-13-32-29(35)38/h5-7,9-12,16,19-20,25-27,36H,8,13-15,17-18,31H2,1-4H3,(H,32,38)(H,33,37)/t25-,26+,27-/m0/s1
InChIKey
ZIOROPBZVZIYMB-VJGNERBWSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

607.2595 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.26678 233.3
[M+Na]+ 630.24872 229.7
[M-H]- 606.25222 236.1
[M+NH4]+ 625.29332 231.2
[M+K]+ 646.22266 226.5
[M+H-H2O]+ 590.25676 224.5
[M+HCOO]- 652.25770 232.2
[M+CH3COO]- 666.27335 265.4
[M+Na-2H]- 628.23417 227.2
[M]+ 607.25895 232.9
[M]- 607.26005 232.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.