CID 5276598

1-[(1s)-1-[(3as,6ar)-4-(cyclopropanecarbonyl)-5-oxo-spiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclopentane]-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]3C5(CCCC5)C(=O)N4C(=O)C6CC6
InChI
InChI=1S/C33H48N8O5/c1-20(2)24(28(43)38-16-18-39(19-17-38)31-34-13-7-14-35-31)36-32(46)37-25(21(3)4)29(44)40-15-10-23-26(40)33(11-5-6-12-33)30(45)41(23)27(42)22-8-9-22/h7,13-14,20-26H,5-6,8-12,15-19H2,1-4H3,(H2,36,37,46)/t23-,24-,25-,26-/m0/s1
InChIKey
NHWZKMVCQYJQQA-CQJMVLFOSA-N
Compound name
1-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclopentane]-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

0
References

0
Patents

636.37476 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.38204 241.7
[M+Na]+ 659.36398 238.5
[M-H]- 635.36748 248.4
[M+NH4]+ 654.40858 237.3
[M+K]+ 675.33792 235.2
[M+H-H2O]+ 619.37202 235.4
[M+HCOO]- 681.37296 242.4
[M+CH3COO]- 695.38861 268.5
[M+Na-2H]- 657.34943 227.8
[M]+ 636.37421 237.7
[M]- 636.37531 237.7
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.