CID 466228

2-[3-(2-amino-thiazol-4-ylmethyl)-3-methyl-ureido]-n-{(1s,2s,3s,4s)-1-benzyl-2,3-dihydroxy-4-[3-methyl-2-(3-methyl-3-thiazol-4-ylmethyl-ureido)-butanoylamino]-5-phenyl-pentyl}-3-methyl-butyramide

Structural Information

Molecular Formula
C40H55N9O6S2
SMILES
CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CSC(=N3)N)O)O)NC(=O)N(C)CC4=CSC=N4
InChI
InChI=1S/C40H55N9O6S2/c1-24(2)32(46-39(54)48(5)19-28-21-56-23-42-28)36(52)44-30(17-26-13-9-7-10-14-26)34(50)35(51)31(18-27-15-11-8-12-16-27)45-37(53)33(25(3)4)47-40(55)49(6)20-29-22-57-38(41)43-29/h7-16,21-25,30-35,50-51H,17-20H2,1-6H3,(H2,41,43)(H,44,52)(H,45,53)(H,46,54)(H,47,55)/t30-,31-,32?,33?,34-,35-/m0/s1
InChIKey
STVNKKOOXDKKFM-NSSWZTFYSA-N
Compound name
N-[(2S,3S,4S,5S)-5-[[2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

821.37164 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.37892 286.3
[M+Na]+ 844.36086 294.1
[M-H]- 820.36436 294.2
[M+NH4]+ 839.40546 293.5
[M+K]+ 860.33480 289.5
[M+H-H2O]+ 804.36890 264.5
[M+HCOO]- 866.36984 293.2
[M+CH3COO]- 880.38549 295.2
[M+Na-2H]- 842.34631 314.7
[M]+ 821.37109 348.6
[M]- 821.37219 348.6
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.