CID 497077

Chembl432322

Structural Information

Molecular Formula
C35H52N8O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)C(C)(C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)CC(C)C
InChI
InChI=1S/C35H52N8O6/c1-7-23(4)30(33(48)37-18-24-12-9-8-10-13-24)41-32(47)27-14-11-15-43(27)29(45)20-38-34(49)35(5,6)42-31(46)26(17-25-19-36-21-39-25)40-28(44)16-22(2)3/h8-10,12-13,19,21-23,26-27,30H,7,11,14-18,20H2,1-6H3,(H,36,39)(H,37,48)(H,38,49)(H,40,44)(H,41,47)(H,42,46)/t23-,26-,27-,30-/m0/s1
InChIKey
KXQHCTQZVOQLIV-MRYCCUBWSA-N
Compound name
(2S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-1-[2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-2-methylpropanoyl]amino]acetyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

680.401 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.40828 250.4
[M+Na]+ 703.39022 252.9
[M-H]- 679.39372 250.7
[M+NH4]+ 698.43482 252.7
[M+K]+ 719.36416 249.4
[M+H-H2O]+ 663.39826 227.1
[M+HCOO]- 725.39920 253.7
[M+CH3COO]- 739.41485 284.9
[M+Na-2H]- 701.37567 269.6
[M]+ 680.40045 284.1
[M]- 680.40155 284.1
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

No patent data available for this compound.