CID 471487

Chembl403511

Structural Information

Molecular Formula
C37H56N8O4S2
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=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=CN=CS4)O
InChI
InChI=1S/C37H56N8O4S2/c1-24(2)32(41-36(49)43(8)18-27-22-50-35(39-27)25(3)4)34(48)40-29(16-26-12-10-9-11-13-26)31(46)21-45-15-14-44(19-28-17-38-23-51-28)20-30(45)33(47)42-37(5,6)7/h9-13,17,22-25,29-32,46H,14-16,18-21H2,1-8H3,(H,40,48)(H,41,49)(H,42,47)/t29-,30-,31+,32-/m0/s1
InChIKey
MJMUTRNWRUSVLY-IHZBLBIESA-N
Compound name
(2S)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-4-phenylbutyl]-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

740.3866 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.39388 260.4
[M+Na]+ 763.37582 253.7
[M-H]- 739.37932 266.5
[M+NH4]+ 758.42042 254.7
[M+K]+ 779.34976 252.6
[M+H-H2O]+ 723.38386 252.3
[M+HCOO]- 785.38480 259.4
[M+CH3COO]- 799.40045 290.2
[M+Na-2H]- 761.36127 253.9
[M]+ 740.38605 263.4
[M]- 740.38715 263.4
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

patents stripe