CID 3013370

Tert-butyl {(1s,2r)-3-[[(2-amino-1-benzyl-1h-benzimidazol-6-yl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate

Structural Information

Molecular Formula
C33H43N5O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)S(=O)(=O)C2=CC3=C(C=C2)N=C(N3CC4=CC=CC=C4)N
InChI
InChI=1S/C33H43N5O5S/c1-23(2)20-37(22-30(39)28(18-24-12-8-6-9-13-24)36-32(40)43-33(3,4)5)44(41,42)26-16-17-27-29(19-26)38(31(34)35-27)21-25-14-10-7-11-15-25/h6-17,19,23,28,30,39H,18,20-22H2,1-5H3,(H2,34,35)(H,36,40)/t28-,30+/m0/s1
InChIKey
JOWOPFXWFOKHTD-MFMCTBQISA-N
Compound name
tert-butyl N-[(2S,3R)-4-[(2-amino-3-benzylbenzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.29846 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.30574 247.2
[M+Na]+ 644.28768 246.8
[M-H]- 620.29118 253.9
[M+NH4]+ 639.33228 247.4
[M+K]+ 660.26162 244.4
[M+H-H2O]+ 604.29572 237.2
[M+HCOO]- 666.29666 256.4
[M+CH3COO]- 680.31231 269.0
[M+Na-2H]- 642.27313 247.1
[M]+ 621.29791 253.1
[M]- 621.29901 253.1
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.