CID 5493634

Chembl1790327

Structural Information

Molecular Formula
C34H51N9O6
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)N
InChI
InChI=1S/C34H51N9O6/c1-6-21(4)29(34(49)37-16-23-11-8-7-9-12-23)42-32(47)26-13-10-14-43(26)27(44)18-38-30(45)22(5)40-31(46)25(15-24-17-36-19-39-24)41-33(48)28(35)20(2)3/h7-9,11-12,17,19-22,25-26,28-29H,6,10,13-16,18,35H2,1-5H3,(H,36,39)(H,37,49)(H,38,45)(H,40,46)(H,41,48)(H,42,47)/t21-,22-,25-,26-,28-,29-/m0/s1
InChIKey
VQGQHRLYXULVQP-BTZUNAOZSA-N
Compound name
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-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

681.39624 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.40352 256.1
[M+Na]+ 704.38546 257.0
[M-H]- 680.38896 257.0
[M+NH4]+ 699.43006 258.5
[M+K]+ 720.35940 255.8
[M+H-H2O]+ 664.39350 232.5
[M+HCOO]- 726.39444 259.1
[M+CH3COO]- 740.41009 288.6
[M+Na-2H]- 702.37091 278.3
[M]+ 681.39569 294.3
[M]- 681.39679 294.3
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.