CID 515847

(2-isopropylthiazol-5-yl)methyl n-[(1s,3s,4s)-1-benzyl-3-hydroxy-4-[[(2s)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C40H54N6O5S2
SMILES
CC(C)C1=NC=C(S1)COC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)N(C)CC4=CSC(=N4)C(C)C)O
InChI
InChI=1S/C40H54N6O5S2/c1-25(2)35(45-39(49)46(7)22-31-24-52-38(42-31)27(5)6)36(48)44-33(19-29-16-12-9-13-17-29)34(47)20-30(18-28-14-10-8-11-15-28)43-40(50)51-23-32-21-41-37(53-32)26(3)4/h8-17,21,24-27,30,33-35,47H,18-20,22-23H2,1-7H3,(H,43,50)(H,44,48)(H,45,49)/t30-,33-,34-,35-/m0/s1
InChIKey
FOTUTNCSOOSESX-RONNFESSSA-N
Compound name
(2-propan-2-yl-1,3-thiazol-5-yl)methyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-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

762.35974 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.36702 274.5
[M+Na]+ 785.34896 266.8
[M-H]- 761.35246 282.5
[M+NH4]+ 780.39356 269.6
[M+K]+ 801.32290 266.6
[M+H-H2O]+ 745.35700 265.3
[M+HCOO]- 807.35794 278.0
[M+CH3COO]- 821.37359 293.5
[M+Na-2H]- 783.33441 265.7
[M]+ 762.35919 281.3
[M]- 762.36029 281.3
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.