CID 455832

2hopr-bisurea val isostere

Structural Information

Molecular Formula
C31H44N4O7
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)N(CC1=CC=CC=C1)CC(CN(CC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)OC)O
InChI
InChI=1S/C31H44N4O7/c1-21(2)26(28(37)41-5)32-30(39)34(17-23-13-9-7-10-14-23)19-25(36)20-35(18-24-15-11-8-12-16-24)31(40)33-27(22(3)4)29(38)42-6/h7-16,21-22,25-27,36H,17-20H2,1-6H3,(H,32,39)(H,33,40)/t26-,27-/m0/s1
InChIKey
NKIRZLLZMKYGLE-SVBPBHIXSA-N
Compound name
methyl (2S)-2-[[benzyl-[3-[benzyl-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]amino]-2-hydroxypropyl]carbamoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.321 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.32828 245.3
[M+Na]+ 607.31022 238.8
[M-H]- 583.31372 250.2
[M+NH4]+ 602.35482 246.0
[M+K]+ 623.28416 242.9
[M+H-H2O]+ 567.31826 234.3
[M+HCOO]- 629.31920 222.0
[M+CH3COO]- 643.33485 271.5
[M+Na-2H]- 605.29567 235.7
[M]+ 584.32045 249.1
[M]- 584.32155 249.1
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.