CID 3009734

(3s,3as,6ar)-n-[1-ethyl-2,3-dioxo-3-[[(1s)-1-phenylethyl]amino]propyl]-2-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C36H49N7O6
SMILES
CCC(C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C36H49N7O6/c1-7-26(31(44)35(48)39-22(6)23-12-9-8-10-13-23)40-34(47)30-25-15-11-14-24(25)19-43(30)36(49)29(21(4)5)42-33(46)28(20(2)3)41-32(45)27-18-37-16-17-38-27/h8-10,12-13,16-18,20-22,24-26,28-30H,7,11,14-15,19H2,1-6H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,26?,28-,29-,30-/m0/s1
InChIKey
MXGVMOGSMGUSDO-QBXJSKMHSA-N
Compound name
(3S,3aS,6aR)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

675.37445 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.38173 251.9
[M+Na]+ 698.36367 242.7
[M-H]- 674.36717 256.9
[M+NH4]+ 693.40827 248.6
[M+K]+ 714.33761 245.4
[M+H-H2O]+ 658.37171 242.9
[M+HCOO]- 720.37265 258.4
[M+CH3COO]- 734.38830 286.2
[M+Na-2H]- 696.34912 269.3
[M]+ 675.37390 249.3
[M]- 675.37500 249.3
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.