CID 71461447

Chembl2207233

Structural Information

Molecular Formula
C37H55N9O8
SMILES
CC[C@H](C)[C@H](C(=O)N[C@H]1CCCNC1=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC3=CC=CC=C3)N
InChI
InChI=1S/C37H55N9O8/c1-5-22(4)31(37(54)43-26-12-9-15-40-33(26)50)46-34(51)27(13-14-30(47)48)42-36(53)29(18-24-19-39-20-41-24)45-35(52)28(16-21(2)3)44-32(49)25(38)17-23-10-7-6-8-11-23/h6-8,10-11,19-22,25-29,31H,5,9,12-18,38H2,1-4H3,(H,39,41)(H,40,50)(H,42,53)(H,43,54)(H,44,49)(H,45,52)(H,46,51)(H,47,48)/t22-,25+,26-,27+,28-,29-,31+/m0/s1
InChIKey
JTVAURFSJDEKLK-RMKVCOIXSA-N
Compound name
(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2R,3S)-3-methyl-1-oxo-1-[[(3S)-2-oxopiperidin-3-yl]amino]pentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

753.41736 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.42464 264.6
[M+Na]+ 776.40658 263.0
[M-H]- 752.41008 264.5
[M+NH4]+ 771.45118 265.7
[M+K]+ 792.38052 259.6
[M+H-H2O]+ 736.41462 239.8
[M+HCOO]- 798.41556 266.2
[M+CH3COO]- 812.43121 299.9
[M+Na-2H]- 774.39203 290.7
[M]+ 753.41681 300.5
[M]- 753.41791 300.5
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.