CID 5289122

N2-[(benzyloxy)carbonyl]-n-[(3r)-1-{n-[(benzyloxy)carbonyl]-l-leucyl}-4-oxo-3-pyrrolidinyl]-l-leucinamide

Structural Information

Molecular Formula
C32H42N4O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H]1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27+/m0/s1
InChIKey
GXENQLUSOCKXDN-GMQQYTKMSA-N
Compound name
benzyl N-[(2S)-4-methyl-1-[(3R)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.30536 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.312636 242.9
[M+Na]+ 617.294578 237.5
[M-H]- 593.298084 248.9
[M+NH4]+ 612.339183 243.3
[M+K]+ 633.268518 238.0
[M+H-H2O]+ 577.302620 232.0
[M+HCOO]- 639.303561 256.5
[M+CH3COO]- 653.319211 266.0
[M+Na-2H]- 615.280026 233.3
[M]+ 594.30481142 243.8
[M]- 594.30590858 243.8
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.