CID 3007870

N-[(1r)-1-cyclohexyl-2-[[(1r)-1-[(2s,3r)-2-[[(1s)-1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]carbamoyl]-3-sec-butyl-pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-2-oxo-ethyl]pyrazine-2-carboxamide

Structural Information

Molecular Formula
C37H57N7O6
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](C(C)(C)C)NC(=O)[C@@H](C3CCCCC3)NC(=O)C4=NC=CN=C4)C(C)CC
InChI
InChI=1S/C37H57N7O6/c1-7-12-26(30(45)35(49)40-24-15-16-24)41-34(48)29-25(22(3)8-2)17-20-44(29)36(50)31(37(4,5)6)43-33(47)28(23-13-10-9-11-14-23)42-32(46)27-21-38-18-19-39-27/h18-19,21-26,28-29,31H,7-17,20H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,47)/t22?,25-,26+,28-,29+,31+/m1/s1
InChIKey
WJHOUKJNAGITGG-ZSNXGGGDSA-N
Compound name
N-[(1R)-2-[[(2R)-1-[(2S,3R)-3-butan-2-yl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

695.437 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.44428 246.1
[M+Na]+ 718.42622 237.9
[M-H]- 694.42972 251.7
[M+NH4]+ 713.47082 236.2
[M+K]+ 734.40016 236.6
[M+H-H2O]+ 678.43426 238.9
[M+HCOO]- 740.43520 251.2
[M+CH3COO]- 754.45085 287.5
[M+Na-2H]- 716.41167 236.4
[M]+ 695.43645 244.0
[M]- 695.43755 244.0
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.