CID 506650

L-prolinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-4-[[2-(4-chlorophenyl)-5-thiazolyl]methoxy]-n-[(1s)-1-formylpropyl]-, (4r)-

Structural Information

Molecular Formula
C34H42ClN7O6S
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C2=NC=CN=C2)OCC3=CN=C(S3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C34H42ClN7O6S/c1-6-23(17-43)39-31(45)27-13-24(48-18-25-14-38-33(49-25)21-7-9-22(35)10-8-21)16-42(27)34(47)29(20(4)5)41-32(46)28(19(2)3)40-30(44)26-15-36-11-12-37-26/h7-12,14-15,17,19-20,23-24,27-29H,6,13,16,18H2,1-5H3,(H,39,45)(H,40,44)(H,41,46)/t23-,24+,27-,28-,29-/m0/s1
InChIKey
SFRFQMMARHDTFA-BHBAPUPVSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxy]-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

711.26056 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.26784 255.4
[M+Na]+ 734.24978 251.7
[M-H]- 710.25328 263.4
[M+NH4]+ 729.29438 251.2
[M+K]+ 750.22372 250.5
[M+H-H2O]+ 694.25782 246.5
[M+HCOO]- 756.25876 257.2
[M+CH3COO]- 770.27441 282.6
[M+Na-2H]- 732.23523 245.1
[M]+ 711.26001 261.6
[M]- 711.26111 261.6
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.