CID 3013353

Methyl (5-{[{(2r,3s)-3-[(4-amino-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl}(isobutyl)amino]sulfonyl}-1h-benzimidazol-2-yl)carbamate

Structural Information

Molecular Formula
C31H38N6O6S
SMILES
CC1=C(C=CC(=C1)N)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(N4)NC(=O)OC)O
InChI
InChI=1S/C31H38N6O6S/c1-19(2)17-37(44(41,42)23-11-13-25-26(16-23)35-30(34-25)36-31(40)43-4)18-28(38)27(15-21-8-6-5-7-9-21)33-29(39)24-12-10-22(32)14-20(24)3/h5-14,16,19,27-28,38H,15,17-18,32H2,1-4H3,(H,33,39)(H2,34,35,36,40)/t27-,28+/m0/s1
InChIKey
YTCNVIAEWQZTQD-WUFINQPMSA-N
Compound name
methyl N-[6-[[(2R,3S)-3-[(4-amino-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.2573 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.26458 241.6
[M+Na]+ 645.24652 240.6
[M-H]- 621.25002 247.4
[M+NH4]+ 640.29112 240.6
[M+K]+ 661.22046 238.8
[M+H-H2O]+ 605.25456 231.9
[M+HCOO]- 667.25550 251.8
[M+CH3COO]- 681.27115 270.6
[M+Na-2H]- 643.23197 240.9
[M]+ 622.25675 245.6
[M]- 622.25785 245.6
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.