CID 5481254

(2s)-2-{(2s)-2-[(phenylmethoxy)carbonylamino]propanoylamino}-n-{(1s,3s,4s)-3-hydroxy-5-phenyl-1-benzyl-4-[(1,3-thiazol-5-ylmethoxy)carbonylamino]pentyl}-3-methylbutanamide

Structural Information

Molecular Formula
C39H47N5O7S
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C39H47N5O7S/c1-26(2)35(44-36(46)27(3)41-38(48)50-23-30-17-11-6-12-18-30)37(47)42-31(19-28-13-7-4-8-14-28)21-34(45)33(20-29-15-9-5-10-16-29)43-39(49)51-24-32-22-40-25-52-32/h4-18,22,25-27,31,33-35,45H,19-21,23-24H2,1-3H3,(H,41,48)(H,42,47)(H,43,49)(H,44,46)/t27-,31-,33-,34-,35-/m0/s1
InChIKey
GGHZGQHFGCVTAQ-ACZLESDNSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

729.31964 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.32692 264.9
[M+Na]+ 752.30886 254.5
[M-H]- 728.31236 271.3
[M+NH4]+ 747.35346 258.1
[M+K]+ 768.28280 255.3
[M+H-H2O]+ 712.31690 253.3
[M+HCOO]- 774.31784 272.6
[M+CH3COO]- 788.33349 285.6
[M+Na-2H]- 750.29431 258.3
[M]+ 729.31909 266.8
[M]- 729.32019 266.8
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.