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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.