CID 3007868

L-prolinamide, n-[(2r)-2-cyclohexyl-2-[(pyrazinylcarbonyl)amino]acetyl]-3-methyl-d-valyl-n-[(1s)-1-[2-(cyclopropylamino)-1,2-dioxoethyl]butyl]-3-(1-methylethyl)-, (3r)-

Structural Information

Molecular Formula
C36H55N7O6
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)C
InChI
InChI=1S/C36H55N7O6/c1-7-11-25(29(44)34(48)39-23-14-15-23)40-33(47)28-24(21(2)3)16-19-43(28)35(49)30(36(4,5)6)42-32(46)27(22-12-9-8-10-13-22)41-31(45)26-20-37-17-18-38-26/h17-18,20-25,27-28,30H,7-16,19H2,1-6H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t24-,25+,27-,28+,30+/m1/s1
InChIKey
CRFGPIHTRNUSNI-ZCTKTQFQSA-N
Compound name
N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

681.4214 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.42868 242.7
[M+Na]+ 704.41062 235.0
[M-H]- 680.41412 248.6
[M+NH4]+ 699.45522 233.4
[M+K]+ 720.38456 233.8
[M+H-H2O]+ 664.41866 235.6
[M+HCOO]- 726.41960 248.1
[M+CH3COO]- 740.43525 285.0
[M+Na-2H]- 702.39607 233.4
[M]+ 681.42085 240.4
[M]- 681.42195 240.4
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.