CID 472430

(2s)-n-[(1s,2r)-3-[[4-(benzenesulfonyl)-2-thienyl]sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C38H41N5O8S3
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)S(=O)(=O)C4=CC(=CS4)S(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C38H41N5O8S3/c1-25(2)22-43(54(50,51)36-20-29(24-52-36)53(48,49)28-14-7-4-8-15-28)23-34(44)32(19-26-11-5-3-6-12-26)41-38(47)33(21-35(39)45)42-37(46)31-18-17-27-13-9-10-16-30(27)40-31/h3-18,20,24-25,32-34,44H,19,21-23H2,1-2H3,(H2,39,45)(H,41,47)(H,42,46)/t32-,33-,34+/m0/s1
InChIKey
GGCAWEDISCUTNF-DHWXLLNHSA-N
Compound name
(2S)-N-[(2S,3R)-4-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

791.21173 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.21901 264.3
[M+Na]+ 814.20095 258.1
[M-H]- 790.20445 270.2
[M+NH4]+ 809.24555 257.0
[M+K]+ 830.17489 256.3
[M+H-H2O]+ 774.20899 256.2
[M+HCOO]- 836.20993 263.3
[M+CH3COO]- 850.22558 290.6
[M+Na-2H]- 812.18640 280.1
[M]+ 791.21118 267.7
[M]- 791.21228 267.7
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.