CID 487022

(2s)-n-[(1s,2r)-1-benzyl-3-[tert-butylcarbamoyl(isobutyl)amino]-2-hydroxy-propyl]-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanamide

Structural Information

Molecular Formula
C33H54N6O4S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)N(C)CC2=CSC(=N2)C(C)C)O)C(=O)NC(C)(C)C
InChI
InChI=1S/C33H54N6O4S/c1-21(2)17-39(32(43)37-33(7,8)9)19-27(40)26(16-24-14-12-11-13-15-24)35-29(41)28(22(3)4)36-31(42)38(10)18-25-20-44-30(34-25)23(5)6/h11-15,20-23,26-28,40H,16-19H2,1-10H3,(H,35,41)(H,36,42)(H,37,43)/t26-,27+,28-/m0/s1
InChIKey
NAJOXHIQUSVKGU-IARZGTGTSA-N
Compound name
(2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.3927 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.39998 257.6
[M+Na]+ 653.38192 250.1
[M-H]- 629.38542 261.7
[M+NH4]+ 648.42652 258.2
[M+K]+ 669.35586 252.3
[M+H-H2O]+ 613.38996 247.9
[M+HCOO]- 675.39090 265.4
[M+CH3COO]- 689.40655 282.9
[M+Na-2H]- 651.36737 247.3
[M]+ 630.39215 261.6
[M]- 630.39325 261.6
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.