CID 471511

Chembl278241

Structural Information

Molecular Formula
C41H60N6O7S
SMILES
CC(C)C1=NC(=CS1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)CC4=CC(=C(C=C4)OC)OC)O
InChI
InChI=1S/C41H60N6O7S/c1-26(2)36(44-40(51)54-24-30-25-55-39(42-30)27(3)4)38(50)43-31(19-28-13-11-10-12-14-28)33(48)23-47-18-17-46(22-32(47)37(49)45-41(5,6)7)21-29-15-16-34(52-8)35(20-29)53-9/h10-16,20,25-27,31-33,36,48H,17-19,21-24H2,1-9H3,(H,43,50)(H,44,51)(H,45,49)/t31-,32-,33+,36-/m0/s1
InChIKey
QPFPDOURDZVTNT-IEFDIXSJSA-N
Compound name
(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

780.42444 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.43172 275.3
[M+Na]+ 803.41366 266.7
[M-H]- 779.41716 280.1
[M+NH4]+ 798.45826 265.8
[M+K]+ 819.38760 267.3
[M+H-H2O]+ 763.42170 264.9
[M+HCOO]- 825.42264 275.3
[M+CH3COO]- 839.43829 298.8
[M+Na-2H]- 801.39911 288.5
[M]+ 780.42389 279.2
[M]- 780.42499 279.2
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

patents stripe