CID 464826

(2r)-n-({(2s,3s)-2-hydroxy-4-phenyl-3-[(1,3-thiazol-5-ylmethoxy)carbonylamino]butyl}(3-furylmethyl)amino)-3-methyl-2-[(methyl{[2-(methylethyl)(1,3-oxazol-4-yl)]methyl}amino)carbonylamino]butanamide

Structural Information

Molecular Formula
C34H45N7O7S
SMILES
CC(C)C1=NC(=CO1)CN(C)C(=O)N[C@H](C(C)C)C(=O)NN(CC2=COC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C34H45N7O7S/c1-22(2)30(38-33(44)40(5)16-26-19-47-32(36-26)23(3)4)31(43)39-41(15-25-11-12-46-18-25)17-29(42)28(13-24-9-7-6-8-10-24)37-34(45)48-20-27-14-35-21-49-27/h6-12,14,18-19,21-23,28-30,42H,13,15-17,20H2,1-5H3,(H,37,45)(H,38,44)(H,39,43)/t28-,29-,30+/m0/s1
InChIKey
KJJRTYGLJWXSLP-OIFRRMEBSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S)-4-[furan-3-ylmethyl-[[(2R)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

695.3101 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.31738 265.2
[M+Na]+ 718.29932 271.5
[M-H]- 694.30282 271.1
[M+NH4]+ 713.34392 271.3
[M+K]+ 734.27326 264.3
[M+H-H2O]+ 678.30736 256.0
[M+HCOO]- 740.30830 271.7
[M+CH3COO]- 754.32395 285.4
[M+Na-2H]- 716.28477 284.9
[M]+ 695.30955 311.7
[M]- 695.31065 311.7
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.