CID 506168

1-[(1s)-1-[(3as,6ar)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrole-1-carbonyl]-2-methyl-propyl]-3-[(1s)-2-methyl-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)propyl]urea

Structural Information

Molecular Formula
C33H48N8O5
SMILES
CC(C)[C@@H](C(=O)N1CCN(CC1)C2=NC=CC=N2)NC(=O)N[C@@H](C(C)C)C(=O)N3CC[C@H]4[C@H]3C(C(=O)N4C(=O)C5CC5)C6CCC6
InChI
InChI=1S/C33H48N8O5/c1-19(2)25(30(44)38-15-17-39(18-16-38)32-34-12-6-13-35-32)36-33(46)37-26(20(3)4)31(45)40-14-11-23-27(40)24(21-7-5-8-21)29(43)41(23)28(42)22-9-10-22/h6,12-13,19-27H,5,7-11,14-18H2,1-4H3,(H2,36,37,46)/t23-,24?,25-,26-,27-/m0/s1
InChIKey
BLEFHXCUEJEGNC-LQKXBMCVSA-N
Compound name
1-[(2S)-1-[(3aS,6aR)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

636.37476 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.38204 253.8
[M+Na]+ 659.36398 247.7
[M-H]- 635.36748 259.5
[M+NH4]+ 654.40858 239.5
[M+K]+ 675.33792 246.7
[M+H-H2O]+ 619.37202 239.0
[M+HCOO]- 681.37296 253.1
[M+CH3COO]- 695.38861 272.3
[M+Na-2H]- 657.34943 237.6
[M]+ 636.37421 257.1
[M]- 636.37531 257.1
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.