CID 487020

(2-isopropylthiazol-4-yl)methyl n-[(1s)-1-[[(1s,2r)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C33H47N5O6S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CSC(=N2)C(C)C)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C33H47N5O6S2/c1-21(2)17-38(46(42,43)27-14-12-25(34)13-15-27)18-29(39)28(16-24-10-8-7-9-11-24)36-31(40)30(22(3)4)37-33(41)44-19-26-20-45-32(35-26)23(5)6/h7-15,20-23,28-30,39H,16-19,34H2,1-6H3,(H,36,40)(H,37,41)/t28-,29+,30-/m0/s1
InChIKey
CUICMSRHUOCKNE-JBOQNHBVSA-N
Compound name
(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.29675 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.30403 254.8
[M+Na]+ 696.28597 248.5
[M-H]- 672.28947 259.3
[M+NH4]+ 691.33057 252.4
[M+K]+ 712.25991 247.6
[M+H-H2O]+ 656.29401 245.4
[M+HCOO]- 718.29495 257.7
[M+CH3COO]- 732.31060 279.6
[M+Na-2H]- 694.27142 249.0
[M]+ 673.29620 258.9
[M]- 673.29730 258.9
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.