CID 515816

N1-((1s,2s,4s)-1-benzyl-2-hydroxy-5-phenyl-4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}pentyl)-n2-{[[(2-isopropyl-1,3-oxazol-4-yl)methyl](methyl)amino]carbonyl}-l-valinamide

Structural Information

Molecular Formula
C37H48N6O6S
SMILES
CC(C)C1=NC(=CO1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C37H48N6O6S/c1-24(2)33(42-36(46)43(5)20-29-21-48-35(39-29)25(3)4)34(45)41-31(17-27-14-10-7-11-15-27)32(44)18-28(16-26-12-8-6-9-13-26)40-37(47)49-22-30-19-38-23-50-30/h6-15,19,21,23-25,28,31-33,44H,16-18,20,22H2,1-5H3,(H,40,47)(H,41,45)(H,42,46)/t28-,31-,32-,33-/m0/s1
InChIKey
YNICCQQPDDARRD-XGKFQTDJSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

704.33563 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.34291 266.4
[M+Na]+ 727.32485 259.3
[M-H]- 703.32835 276.2
[M+NH4]+ 722.36945 261.6
[M+K]+ 743.29879 261.4
[M+H-H2O]+ 687.33289 255.8
[M+HCOO]- 749.33383 276.3
[M+CH3COO]- 763.34948 284.5
[M+Na-2H]- 725.31030 258.3
[M]+ 704.33508 272.8
[M]- 704.33618 272.8
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.