CID 16073579

(2s)-n-[(1s,2r)-1-benzyl-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]-2-[3-[[2-(methoxymethyl)thiazol-4-yl]methyl]-2,4-dioxo-imidazolidin-1-yl]hexanamide

Structural Information

Molecular Formula
C38H51N5O8S2
SMILES
CCCC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC2CCCC2)S(=O)(=O)C3=CC=C(C=C3)OC)O)N4CC(=O)N(C4=O)CC5=CSC(=N5)COC
InChI
InChI=1S/C38H51N5O8S2/c1-4-5-15-33(42-24-36(45)43(38(42)47)22-29-26-52-35(39-29)25-50-2)37(46)40-32(20-27-11-7-6-8-12-27)34(44)23-41(21-28-13-9-10-14-28)53(48,49)31-18-16-30(51-3)17-19-31/h6-8,11-12,16-19,26,28,32-34,44H,4-5,9-10,13-15,20-25H2,1-3H3,(H,40,46)/t32-,33-,34+/m0/s1
InChIKey
YTTWTKHAIDXIIL-DHWXLLNHSA-N
Compound name
(2S)-N-[(2S,3R)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2,4-dioxoimidazolidin-1-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

769.31793 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.32521 268.6
[M+Na]+ 792.30715 263.6
[M-H]- 768.31065 279.1
[M+NH4]+ 787.35175 264.6
[M+K]+ 808.28109 263.0
[M+H-H2O]+ 752.31519 261.9
[M+HCOO]- 814.31613 270.8
[M+CH3COO]- 828.33178 286.0
[M+Na-2H]- 790.29260 260.2
[M]+ 769.31738 275.4
[M]- 769.31848 275.4
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.