CID 5493635

Chembl1790326

Structural Information

Molecular Formula
C36H53N9O7
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](C(C)C)NC(=O)C
InChI
InChI=1S/C36H53N9O7/c1-7-22(4)31(35(51)38-17-25-12-9-8-10-13-25)44-34(50)28-14-11-15-45(28)29(47)19-39-32(48)23(5)41-33(49)27(16-26-18-37-20-40-26)43-36(52)30(21(2)3)42-24(6)46/h8-10,12-13,18,20-23,27-28,30-31H,7,11,14-17,19H2,1-6H3,(H,37,40)(H,38,51)(H,39,48)(H,41,49)(H,42,46)(H,43,52)(H,44,50)/t22-,23-,27-,28-,30-,31-/m0/s1
InChIKey
NXOSEAAWASIKLN-WENLGDHGSA-N
Compound name
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

723.4068 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.41408 262.0
[M+Na]+ 746.39602 262.1
[M-H]- 722.39952 263.7
[M+NH4]+ 741.44062 264.3
[M+K]+ 762.36996 260.2
[M+H-H2O]+ 706.40406 238.0
[M+HCOO]- 768.40500 264.8
[M+CH3COO]- 782.42065 295.7
[M+Na-2H]- 744.38147 284.8
[M]+ 723.40625 300.7
[M]- 723.40735 300.7
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.