CID 5278357

Chembl196663

Structural Information

Molecular Formula
C33H46N6O5S2
SMILES
CC1=NC(=CS1)CN2CCN(C2=O)[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)N)O
InChI
InChI=1S/C33H46N6O5S2/c1-22(2)18-38(46(43,44)28-13-11-26(34)12-14-28)20-30(40)29(17-25-9-7-6-8-10-25)36-32(41)31(23(3)4)39-16-15-37(33(39)42)19-27-21-45-24(5)35-27/h6-14,21-23,29-31,40H,15-20,34H2,1-5H3,(H,36,41)/t29-,30+,31-/m0/s1
InChIKey
VDVZBQBZEQDPRQ-YPKYBTACSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

670.2971 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.30438 250.2
[M+Na]+ 693.28632 247.1
[M-H]- 669.28982 257.4
[M+NH4]+ 688.33092 248.3
[M+K]+ 709.26026 244.6
[M+H-H2O]+ 653.29436 242.4
[M+HCOO]- 715.29530 251.8
[M+CH3COO]- 729.31095 276.1
[M+Na-2H]- 691.27177 242.8
[M]+ 670.29655 253.3
[M]- 670.29765 253.3
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

patents stripe